REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ecq_1_A DATA FIRST_RESID 3 DATA SEQUENCE SQFTTPVVTE MQVIPVAGHD SMLMNLSGAH APFFTRNIVI IKDNSGHTGV DATA SEQUENCE GEIPGGEKIR KTLEDAIPLV VGKTLGEYKN VLTLVRNTFA DRDAGGRGLQ DATA SEQUENCE TFDLRTTIHV VTGIEAAMLD LLGQHLGVNV ASLLGDGQQR SEVEMLGYLF DATA SEQUENCE FVGNRKATPL PYQSQPDDSC DWYRLRHEEA MTPDAVVRLA EAAYEKYGFN DATA SEQUENCE DFKLKGGVLA GEEEAESIVA LAQRFPQARI TLDPNGAWSL NEAIKIGKYL DATA SEQUENCE KGSLAYAEDP CGAEQGFSGR EVMAEFRRAT GLPTATNMIA TDWRQMGHTL DATA SEQUENCE SLQSVDIPLA DPHFWTMQGS VRVAQMCHEF GLTWGSHSNN HFDISLAMFT DATA SEQUENCE HVAAAAPGKI TAIDTHWIWQ EGNQRLTKEP FEIKGGLVQV PEKPGLGVEI DATA SEQUENCE DMDQVMKAHE LYQKHGLGAR DDAMGMQYLI PGWTFDNKRP CMVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.604 174.600 0.007 0.000 1.055 3 S CA 0.000 58.244 58.200 0.073 0.000 1.107 3 S CB 0.000 63.295 63.200 0.158 0.000 0.593 4 Q N 0.118 119.874 119.800 -0.075 0.000 2.247 4 Q HA 0.466 4.822 4.340 0.026 0.000 0.204 4 Q C -0.180 175.555 176.000 -0.442 0.000 0.872 4 Q CA 0.444 56.080 55.803 -0.279 0.000 0.951 4 Q CB -0.203 28.301 28.738 -0.389 0.000 1.099 4 Q HN 0.549 nan 8.270 nan 0.000 0.501 5 F N 1.310 121.286 119.950 0.043 0.000 2.530 5 F HA 0.343 4.886 4.527 0.026 0.000 0.318 5 F C 0.174 176.022 175.800 0.081 0.000 1.356 5 F CA -0.663 57.376 58.000 0.064 0.000 1.135 5 F CB 1.259 40.287 39.000 0.046 0.000 1.315 5 F HN -0.030 nan 8.300 nan 0.000 0.549 6 T N -0.960 113.704 114.554 0.183 0.000 2.943 6 T HA 0.554 4.920 4.350 0.026 0.000 0.284 6 T C 0.255 175.009 174.700 0.090 0.000 1.015 6 T CA -0.816 61.355 62.100 0.119 0.000 1.042 6 T CB 1.639 70.532 68.868 0.042 0.000 1.055 6 T HN 0.262 nan 8.240 nan 0.000 0.500 7 T N 0.176 114.721 114.554 -0.016 0.000 2.824 7 T HA 0.598 4.964 4.350 0.026 0.000 0.280 7 T C -2.852 171.711 174.700 -0.229 0.000 0.995 7 T CA -2.017 59.949 62.100 -0.225 0.000 1.009 7 T CB 0.909 69.738 68.868 -0.066 0.000 0.955 7 T HN 0.214 nan 8.240 nan 0.000 0.452 8 P HA 0.448 nan 4.420 nan 0.000 0.274 8 P C -0.907 176.332 177.300 -0.102 0.000 1.237 8 P CA -0.636 62.349 63.100 -0.191 0.000 0.793 8 P CB 0.618 32.204 31.700 -0.191 0.000 0.977 9 V N 2.009 121.884 119.914 -0.065 0.000 2.495 9 V HA 0.163 4.298 4.120 0.026 0.000 0.298 9 V C 0.282 176.362 176.094 -0.023 0.000 1.031 9 V CA -0.935 61.345 62.300 -0.032 0.000 0.871 9 V CB 1.989 33.797 31.823 -0.025 0.000 0.988 9 V HN 0.239 nan 8.190 nan 0.000 0.432 10 V N 5.021 124.932 119.914 -0.006 0.000 2.540 10 V HA 0.034 4.169 4.120 0.026 0.000 0.297 10 V C 1.581 177.673 176.094 -0.003 0.000 1.024 10 V CA 1.360 63.661 62.300 0.001 0.000 1.105 10 V CB 1.115 32.948 31.823 0.017 0.000 0.938 10 V HN 1.175 nan 8.190 nan 0.000 0.482 11 T N 1.867 116.417 114.554 -0.007 0.000 3.033 11 T HA 0.248 4.614 4.350 0.026 0.000 0.248 11 T C 0.327 175.024 174.700 -0.005 0.000 1.040 11 T CA 0.019 62.113 62.100 -0.009 0.000 1.133 11 T CB 0.294 69.152 68.868 -0.017 0.000 0.895 11 T HN 0.712 nan 8.240 nan 0.000 0.465 12 E N 0.092 120.290 120.200 -0.004 0.000 2.449 12 E HA 0.714 5.080 4.350 0.026 0.000 0.278 12 E C -1.372 175.227 176.600 -0.001 0.000 0.992 12 E CA -1.039 55.358 56.400 -0.004 0.000 0.807 12 E CB 2.400 32.094 29.700 -0.009 0.000 1.350 12 E HN 0.253 nan 8.360 nan 0.000 0.462 13 M N 1.781 121.378 119.600 -0.004 0.000 2.373 13 M HA 0.228 4.723 4.480 0.026 0.000 0.290 13 M C -2.363 173.927 176.300 -0.017 0.000 1.143 13 M CA -0.147 55.150 55.300 -0.005 0.000 0.949 13 M CB 2.289 34.894 32.600 0.007 0.000 1.756 13 M HN 0.714 nan 8.290 nan 0.000 0.494 14 Q N 3.161 122.944 119.800 -0.028 0.000 2.462 14 Q HA 0.764 5.119 4.340 0.026 0.000 0.285 14 Q C -2.256 173.708 176.000 -0.059 0.000 1.035 14 Q CA -0.959 54.817 55.803 -0.045 0.000 0.799 14 Q CB 2.914 31.617 28.738 -0.057 0.000 1.452 14 Q HN 0.647 nan 8.270 nan 0.000 0.404 15 V N 3.228 123.097 119.914 -0.075 0.000 2.555 15 V HA 0.685 4.820 4.120 0.026 0.000 0.302 15 V C -1.322 174.685 176.094 -0.146 0.000 1.038 15 V CA -0.724 61.521 62.300 -0.092 0.000 0.887 15 V CB 1.538 33.318 31.823 -0.073 0.000 0.991 15 V HN 0.820 nan 8.190 nan 0.000 0.434 16 I N 8.498 128.959 120.570 -0.181 0.000 2.468 16 I HA 0.442 4.628 4.170 0.026 0.000 0.285 16 I C -2.562 173.389 176.117 -0.278 0.000 1.039 16 I CA -1.929 59.202 61.300 -0.282 0.000 1.074 16 I CB 2.593 40.407 38.000 -0.310 0.000 1.228 16 I HN 0.481 nan 8.210 nan 0.000 0.436 17 P HA 0.275 nan 4.420 nan 0.000 0.279 17 P C -0.782 176.218 177.300 -0.501 0.000 1.239 17 P CA -0.175 62.596 63.100 -0.548 0.000 0.789 17 P CB 1.562 32.657 31.700 -1.008 0.000 0.933 18 V N -1.305 118.358 119.914 -0.419 0.000 3.181 18 V HA 0.995 5.131 4.120 0.026 0.000 0.308 18 V C -1.177 174.887 176.094 -0.050 0.000 1.214 18 V CA -1.383 60.802 62.300 -0.193 0.000 1.053 18 V CB 1.583 33.266 31.823 -0.233 0.000 1.069 18 V HN 0.750 nan 8.190 nan 0.000 0.441 19 A N -0.008 122.799 122.820 -0.022 0.000 2.556 19 A HA 1.080 5.415 4.320 0.026 0.000 0.294 19 A C -0.154 177.331 177.584 -0.165 0.000 1.091 19 A CA -0.148 51.805 52.037 -0.140 0.000 0.704 19 A CB 1.644 20.560 19.000 -0.140 0.000 1.300 19 A HN 2.359 nan 8.150 nan 0.000 0.406 20 G N -0.494 107.953 108.800 -0.589 0.000 2.788 20 G HA2 0.621 4.596 3.960 0.026 0.000 0.293 20 G HA3 0.621 4.596 3.960 0.026 0.000 0.293 20 G C -1.224 173.564 174.900 -0.186 0.000 1.392 20 G CA -0.642 44.274 45.100 -0.306 0.000 0.810 20 G HN 0.763 nan 8.290 nan 0.000 0.508 21 H N -0.375 118.881 119.070 0.310 0.000 2.488 21 H HA 0.591 5.163 4.556 0.026 0.000 0.347 21 H C -1.088 174.429 175.328 0.316 0.000 1.174 21 H CA 0.079 56.267 56.048 0.233 0.000 1.307 21 H CB 2.293 32.112 29.762 0.096 0.000 1.517 21 H HN 0.456 nan 8.280 nan 0.000 0.554 22 D N -0.502 120.057 120.400 0.265 0.000 2.655 22 D HA 0.228 4.883 4.640 0.026 0.000 0.229 22 D C -0.759 175.636 176.300 0.158 0.000 1.229 22 D CA -0.396 53.699 54.000 0.158 0.000 0.807 22 D CB 1.885 42.762 40.800 0.129 0.000 1.514 22 D HN 0.381 nan 8.370 nan 0.000 0.444 23 S N 1.061 116.783 115.700 0.037 0.000 2.681 23 S HA 0.271 4.756 4.470 0.026 0.000 0.270 23 S C 0.826 175.331 174.600 -0.158 0.000 1.209 23 S CA -0.681 57.513 58.200 -0.011 0.000 0.988 23 S CB 0.707 63.842 63.200 -0.109 0.000 1.006 23 S HN 0.564 nan 8.310 nan 0.000 0.558 24 M N 2.126 121.501 119.600 -0.373 0.000 3.700 24 M HA 0.155 4.650 4.480 0.026 0.000 0.190 24 M C -1.098 174.943 176.300 -0.431 0.000 1.422 24 M CA -0.021 54.995 55.300 -0.474 0.000 1.646 24 M CB -1.062 31.075 32.600 -0.771 0.000 1.154 24 M HN 0.422 nan 8.290 nan 0.000 0.506 25 L N 2.213 123.037 121.223 -0.665 0.000 2.513 25 L HA 0.091 4.447 4.340 0.026 0.000 0.272 25 L C 0.242 176.780 176.870 -0.553 0.000 1.187 25 L CA 0.067 54.326 54.840 -0.969 0.000 0.895 25 L CB 0.004 40.789 42.059 -2.124 0.000 1.147 25 L HN 0.359 nan 8.230 nan 0.000 0.483 26 M N 3.777 123.267 119.600 -0.184 0.000 2.314 26 M HA 0.406 4.902 4.480 0.026 0.000 0.342 26 M C -0.184 176.211 176.300 0.158 0.000 1.171 26 M CA -0.295 55.002 55.300 -0.005 0.000 1.098 26 M CB 1.194 33.828 32.600 0.057 0.000 1.559 26 M HN 0.796 nan 8.290 nan 0.000 0.459 27 N N -0.181 118.616 118.700 0.161 0.000 3.179 27 N HA 0.296 5.051 4.740 0.026 0.000 0.250 27 N C -0.204 175.455 175.510 0.249 0.000 1.507 27 N CA -0.873 52.322 53.050 0.242 0.000 0.883 27 N CB 0.962 39.645 38.487 0.326 0.000 1.435 27 N HN 0.350 nan 8.380 nan 0.000 0.532 28 L N 0.011 121.406 121.223 0.287 0.000 2.131 28 L HA 0.099 4.454 4.340 0.026 0.000 0.210 28 L C 1.628 178.859 176.870 0.602 0.000 1.092 28 L CA 1.767 56.829 54.840 0.370 0.000 0.759 28 L CB -0.619 41.631 42.059 0.318 0.000 0.903 28 L HN 0.758 nan 8.230 nan 0.000 0.435 29 S N -0.535 115.464 115.700 0.499 0.000 2.547 29 S HA 0.265 4.751 4.470 0.026 0.000 0.235 29 S C 0.901 175.815 174.600 0.523 0.000 0.980 29 S CA 0.586 59.075 58.200 0.482 0.000 0.941 29 S CB -0.489 62.897 63.200 0.310 0.000 0.763 29 S HN 0.871 nan 8.310 nan 0.000 0.532 30 G N 0.411 109.343 108.800 0.219 0.000 2.348 30 G HA2 0.251 4.226 3.960 0.026 0.000 0.199 30 G HA3 0.251 4.226 3.960 0.026 0.000 0.199 30 G C -0.870 173.914 174.900 -0.194 0.000 1.235 30 G CA -0.400 44.452 45.100 -0.413 0.000 1.264 30 G HN 0.769 nan 8.290 nan 0.000 0.543 31 A N -0.354 122.365 122.820 -0.168 0.000 2.355 31 A HA 0.804 5.139 4.320 0.026 0.000 0.317 31 A C -0.265 177.373 177.584 0.091 0.000 1.094 31 A CA -0.324 51.683 52.037 -0.050 0.000 0.764 31 A CB 0.652 19.592 19.000 -0.100 0.000 1.230 31 A HN 0.848 nan 8.150 nan 0.000 0.448 32 H N 1.022 120.025 119.070 -0.111 0.000 2.848 32 H HA 0.330 4.901 4.556 0.025 0.000 0.341 32 H C 0.915 176.266 175.328 0.037 0.000 1.060 32 H CA 0.234 56.222 56.048 -0.101 0.000 1.444 32 H CB 1.128 30.759 29.762 -0.218 0.000 1.446 32 H HN 0.851 nan 8.280 nan 0.000 0.583 33 A N 5.017 127.893 122.820 0.093 0.000 2.332 33 A HA 0.121 4.457 4.320 0.026 0.000 0.258 33 A C -1.322 176.185 177.584 -0.128 0.000 1.087 33 A CA -1.402 50.640 52.037 0.009 0.000 0.802 33 A CB 0.106 19.082 19.000 -0.040 0.000 1.042 33 A HN 0.553 nan 8.150 nan 0.000 0.489 34 P HA -0.068 nan 4.420 nan 0.000 0.220 34 P C -0.331 176.490 177.300 -0.799 0.000 1.144 34 P CA 1.358 63.867 63.100 -0.984 0.000 0.800 34 P CB -0.086 30.689 31.700 -1.542 0.000 0.772 35 F N -0.725 119.099 119.950 -0.209 0.000 2.563 35 F HA 0.488 5.030 4.527 0.025 0.000 0.316 35 F C 0.232 175.980 175.800 -0.087 0.000 1.076 35 F CA -1.503 56.368 58.000 -0.215 0.000 0.921 35 F CB 1.121 39.896 39.000 -0.375 0.000 1.209 35 F HN -0.275 nan 8.300 nan 0.000 0.462 36 F N -0.489 119.470 119.950 0.015 0.000 2.561 36 F HA 0.909 5.452 4.527 0.026 0.000 0.321 36 F C -0.486 175.326 175.800 0.020 0.000 1.065 36 F CA -1.141 56.818 58.000 -0.069 0.000 0.934 36 F CB 1.420 40.319 39.000 -0.168 0.000 1.215 36 F HN 0.496 nan 8.300 nan 0.000 0.471 37 T N 0.700 115.259 114.554 0.008 0.000 2.908 37 T HA 0.855 5.220 4.350 0.026 0.000 0.290 37 T C -0.699 174.064 174.700 0.105 0.000 1.034 37 T CA -0.945 61.169 62.100 0.024 0.000 1.010 37 T CB 2.120 71.090 68.868 0.169 0.000 1.068 37 T HN 0.820 nan 8.240 nan 0.000 0.481 38 R N 1.466 122.026 120.500 0.101 0.000 2.817 38 R HA 0.533 4.889 4.340 0.026 0.000 0.268 38 R C -1.182 175.115 176.300 -0.005 0.000 1.027 38 R CA -0.897 55.271 56.100 0.113 0.000 0.928 38 R CB 1.501 31.979 30.300 0.296 0.000 1.228 38 R HN 0.718 nan 8.270 nan 0.000 0.469 39 N N 1.082 119.776 118.700 -0.011 0.000 2.342 39 N HA 0.406 5.161 4.740 0.026 0.000 0.293 39 N C -0.674 174.816 175.510 -0.034 0.000 1.026 39 N CA -0.527 52.485 53.050 -0.063 0.000 0.857 39 N CB 1.749 40.204 38.487 -0.054 0.000 1.256 39 N HN 0.279 nan 8.380 nan 0.000 0.484 40 I N 2.095 122.618 120.570 -0.078 0.000 2.412 40 I HA 0.402 4.587 4.170 0.026 0.000 0.296 40 I C 0.193 176.273 176.117 -0.061 0.000 0.987 40 I CA -0.954 60.308 61.300 -0.064 0.000 1.180 40 I CB 1.471 39.404 38.000 -0.111 0.000 1.340 40 I HN 0.070 nan 8.210 nan 0.000 0.455 41 V N 7.017 126.912 119.914 -0.031 0.000 2.581 41 V HA 0.575 4.711 4.120 0.026 0.000 0.303 41 V C -0.077 176.001 176.094 -0.026 0.000 1.041 41 V CA -0.580 61.705 62.300 -0.024 0.000 0.907 41 V CB 2.350 34.175 31.823 0.003 0.000 0.994 41 V HN 0.464 nan 8.190 nan 0.000 0.442 42 I N 5.290 125.842 120.570 -0.029 0.000 2.512 42 I HA 0.555 4.741 4.170 0.026 0.000 0.287 42 I C -0.928 175.181 176.117 -0.013 0.000 1.069 42 I CA -0.224 61.061 61.300 -0.025 0.000 1.056 42 I CB 1.926 39.903 38.000 -0.038 0.000 1.229 42 I HN 0.396 nan 8.210 nan 0.000 0.429 43 I N 5.707 126.275 120.570 -0.003 0.000 2.608 43 I HA 0.507 4.693 4.170 0.026 0.000 0.295 43 I C -0.463 175.660 176.117 0.010 0.000 1.049 43 I CA -0.786 60.517 61.300 0.005 0.000 1.063 43 I CB 2.160 40.169 38.000 0.014 0.000 1.248 43 I HN 0.435 nan 8.210 nan 0.000 0.424 44 K N 3.374 123.780 120.400 0.009 0.000 2.395 44 K HA 0.589 4.924 4.320 0.026 0.000 0.247 44 K C -1.606 174.997 176.600 0.005 0.000 0.973 44 K CA -0.812 55.482 56.287 0.012 0.000 0.828 44 K CB 2.723 35.224 32.500 0.001 0.000 1.272 44 K HN 0.722 nan 8.250 nan 0.000 0.439 45 D N -1.179 119.220 120.400 -0.003 0.000 2.531 45 D HA 0.103 4.758 4.640 0.026 0.000 0.244 45 D C 0.412 176.674 176.300 -0.062 0.000 1.090 45 D CA -0.722 53.262 54.000 -0.028 0.000 0.989 45 D CB 0.434 41.219 40.800 -0.026 0.000 1.433 45 D HN 0.414 nan 8.370 nan 0.000 0.492 46 N N -0.334 118.323 118.700 -0.070 0.000 2.571 46 N HA -0.146 4.610 4.740 0.026 0.000 0.189 46 N C 0.706 176.144 175.510 -0.120 0.000 1.154 46 N CA 0.807 53.809 53.050 -0.080 0.000 0.907 46 N CB -0.365 38.086 38.487 -0.060 0.000 0.977 46 N HN 0.393 nan 8.380 nan 0.000 0.449 47 S N -1.858 113.733 115.700 -0.182 0.000 2.575 47 S HA 0.345 4.831 4.470 0.026 0.000 0.215 47 S C 1.218 175.557 174.600 -0.434 0.000 0.966 47 S CA 0.118 58.153 58.200 -0.275 0.000 0.911 47 S CB -0.519 62.512 63.200 -0.283 0.000 0.780 47 S HN 0.534 nan 8.310 nan 0.000 0.514 48 G N 0.727 109.347 108.800 -0.301 0.000 2.142 48 G HA2 -0.187 3.788 3.960 0.026 0.000 0.225 48 G HA3 -0.187 3.788 3.960 0.026 0.000 0.225 48 G C -0.237 174.551 174.900 -0.187 0.000 1.015 48 G CA 0.026 44.992 45.100 -0.223 0.000 0.716 48 G HN 0.753 nan 8.290 nan 0.000 0.508 49 H N -0.689 118.379 119.070 -0.004 0.000 2.651 49 H HA 0.756 5.328 4.556 0.026 0.000 0.353 49 H C -0.259 175.064 175.328 -0.008 0.000 1.178 49 H CA -0.442 55.605 56.048 -0.002 0.000 1.224 49 H CB 1.967 31.733 29.762 0.006 0.000 1.702 49 H HN 0.132 nan 8.280 nan 0.000 0.550 50 T N 1.150 115.796 114.554 0.153 0.000 2.848 50 T HA 0.485 4.850 4.350 0.026 0.000 0.285 50 T C -0.089 174.631 174.700 0.033 0.000 0.995 50 T CA -0.876 61.262 62.100 0.064 0.000 0.970 50 T CB 1.383 70.274 68.868 0.039 0.000 0.976 50 T HN 0.779 nan 8.240 nan 0.000 0.441 51 G N 1.296 110.106 108.800 0.016 0.000 2.482 51 G HA2 0.752 4.727 3.960 0.026 0.000 0.317 51 G HA3 0.752 4.727 3.960 0.026 0.000 0.317 51 G C -0.634 174.260 174.900 -0.011 0.000 1.241 51 G CA -0.765 44.331 45.100 -0.006 0.000 0.967 51 G HN 0.853 nan 8.290 nan 0.000 0.482 52 V N -0.894 119.008 119.914 -0.020 0.000 3.158 52 V HA 1.084 5.219 4.120 0.026 0.000 0.311 52 V C 0.196 176.284 176.094 -0.011 0.000 1.181 52 V CA -0.434 61.854 62.300 -0.019 0.000 1.054 52 V CB 1.601 33.406 31.823 -0.030 0.000 1.085 52 V HN 1.625 nan 8.190 nan 0.000 0.446 53 G N 0.132 108.933 108.800 0.003 0.000 2.646 53 G HA2 0.639 4.615 3.960 0.026 0.000 0.291 53 G HA3 0.639 4.615 3.960 0.026 0.000 0.291 53 G C -1.945 172.988 174.900 0.055 0.000 1.445 53 G CA -0.305 44.816 45.100 0.035 0.000 0.814 53 G HN 1.149 nan 8.290 nan 0.000 0.495 54 E N -0.344 119.926 120.200 0.118 0.000 2.308 54 E HA 0.665 5.031 4.350 0.026 0.000 0.275 54 E C -1.005 175.717 176.600 0.203 0.000 0.890 54 E CA -0.837 55.647 56.400 0.140 0.000 0.754 54 E CB 2.338 32.131 29.700 0.154 0.000 1.207 54 E HN 0.782 nan 8.360 nan 0.000 0.426 55 I N -1.113 119.530 120.570 0.121 0.000 3.279 55 I HA 0.609 4.794 4.170 0.026 0.000 0.315 55 I C -2.777 173.327 176.117 -0.022 0.000 1.225 55 I CA -3.097 58.252 61.300 0.081 0.000 0.947 55 I CB 1.839 39.938 38.000 0.166 0.000 1.293 55 I HN 0.256 nan 8.210 nan 0.000 0.468 56 P HA 0.105 nan 4.420 nan 0.000 0.267 56 P C -0.116 177.138 177.300 -0.076 0.000 1.195 56 P CA 0.273 63.282 63.100 -0.151 0.000 0.773 56 P CB 0.302 31.791 31.700 -0.353 0.000 0.837 57 G N 0.162 108.946 108.800 -0.028 0.000 2.502 57 G HA2 0.638 4.613 3.960 0.026 0.000 0.305 57 G HA3 0.638 4.613 3.960 0.026 0.000 0.305 57 G C -0.304 174.612 174.900 0.027 0.000 1.190 57 G CA -0.372 44.734 45.100 0.010 0.000 0.933 57 G HN 0.785 nan 8.290 nan 0.000 0.503 58 G N -0.814 108.027 108.800 0.068 0.000 2.307 58 G HA2 0.262 4.237 3.960 0.026 0.000 0.348 58 G HA3 0.262 4.237 3.960 0.026 0.000 0.348 58 G C 0.103 175.049 174.900 0.077 0.000 1.603 58 G CA 0.424 45.572 45.100 0.080 0.000 0.961 58 G HN 0.762 nan 8.290 nan 0.000 0.686 59 E N 0.874 121.127 120.200 0.088 0.000 2.106 59 E HA -0.087 4.278 4.350 0.026 0.000 0.192 59 E C 2.234 178.855 176.600 0.035 0.000 0.984 59 E CA 2.080 58.523 56.400 0.072 0.000 0.806 59 E CB 0.020 29.765 29.700 0.074 0.000 0.750 59 E HN 0.467 nan 8.360 nan 0.000 0.458 60 K N 0.597 121.017 120.400 0.034 0.000 2.009 60 K HA -0.097 4.238 4.320 0.026 0.000 0.210 60 K C 2.015 178.612 176.600 -0.004 0.000 1.049 60 K CA 1.904 58.202 56.287 0.018 0.000 0.929 60 K CB -0.633 31.886 32.500 0.032 0.000 0.714 60 K HN 0.284 nan 8.250 nan 0.000 0.440 61 I N 0.321 120.900 120.570 0.015 0.000 2.208 61 I HA -0.291 3.894 4.170 0.026 0.000 0.245 61 I C 2.734 178.832 176.117 -0.032 0.000 1.097 61 I CA 1.310 62.613 61.300 0.004 0.000 1.363 61 I CB -0.306 37.715 38.000 0.035 0.000 1.051 61 I HN 0.249 nan 8.210 nan 0.000 0.413 62 R N 1.068 121.554 120.500 -0.023 0.000 2.083 62 R HA -0.248 4.107 4.340 0.026 0.000 0.237 62 R C 2.338 178.607 176.300 -0.052 0.000 1.137 62 R CA 1.777 57.852 56.100 -0.041 0.000 0.951 62 R CB -0.115 30.165 30.300 -0.032 0.000 0.851 62 R HN 0.062 nan 8.270 nan 0.000 0.434 63 K N 0.075 120.450 120.400 -0.042 0.000 2.001 63 K HA -0.054 4.281 4.320 0.026 0.000 0.208 63 K C 1.897 178.431 176.600 -0.110 0.000 1.048 63 K CA 2.313 58.571 56.287 -0.048 0.000 0.932 63 K CB -0.761 31.726 32.500 -0.022 0.000 0.715 63 K HN 0.153 nan 8.250 nan 0.000 0.437 64 T N 1.684 116.136 114.554 -0.170 0.000 2.699 64 T HA -0.170 4.196 4.350 0.026 0.000 0.268 64 T C 1.869 176.330 174.700 -0.399 0.000 1.036 64 T CA 1.733 63.600 62.100 -0.389 0.000 1.147 64 T CB -0.307 68.324 68.868 -0.396 0.000 0.862 64 T HN 0.115 nan 8.240 nan 0.000 0.446 65 L N 0.437 121.535 121.223 -0.208 0.000 2.046 65 L HA -0.090 4.265 4.340 0.026 0.000 0.208 65 L C 2.832 179.645 176.870 -0.095 0.000 1.077 65 L CA 1.434 56.193 54.840 -0.135 0.000 0.747 65 L CB -0.421 41.596 42.059 -0.070 0.000 0.896 65 L HN 0.305 nan 8.230 nan 0.000 0.432 66 E N -0.063 120.089 120.200 -0.081 0.000 2.085 66 E HA -0.259 4.107 4.350 0.026 0.000 0.194 66 E C 1.677 178.269 176.600 -0.013 0.000 0.994 66 E CA 1.525 57.901 56.400 -0.039 0.000 0.801 66 E CB 0.110 29.793 29.700 -0.029 0.000 0.743 66 E HN 0.442 nan 8.360 nan 0.000 0.453 67 D N 0.043 120.424 120.400 -0.032 0.000 2.104 67 D HA -0.157 4.499 4.640 0.026 0.000 0.194 67 D C 1.787 178.190 176.300 0.171 0.000 0.994 67 D CA 1.396 55.437 54.000 0.068 0.000 0.830 67 D CB -0.386 40.457 40.800 0.072 0.000 0.959 67 D HN 0.267 nan 8.370 nan 0.000 0.452 68 A N 0.683 123.556 122.820 0.089 0.000 2.070 68 A HA -0.149 4.187 4.320 0.026 0.000 0.220 68 A C 2.309 179.980 177.584 0.145 0.000 1.159 68 A CA 0.603 52.778 52.037 0.230 0.000 0.656 68 A CB -0.728 18.335 19.000 0.105 0.000 0.800 68 A HN 0.225 nan 8.150 nan 0.000 0.453 69 I N 0.376 120.992 120.570 0.078 0.000 2.103 69 I HA -0.306 3.879 4.170 0.026 0.000 0.241 69 I C -0.344 175.809 176.117 0.061 0.000 1.036 69 I CA 2.334 63.667 61.300 0.055 0.000 1.300 69 I CB -1.308 36.709 38.000 0.029 0.000 1.010 69 I HN 0.269 nan 8.210 nan 0.000 0.406 70 P HA -0.167 nan 4.420 nan 0.000 0.216 70 P C 1.808 179.141 177.300 0.055 0.000 1.150 70 P CA 1.597 64.729 63.100 0.053 0.000 0.837 70 P CB -0.215 31.515 31.700 0.051 0.000 0.786 71 L N -1.687 119.583 121.223 0.079 0.000 2.450 71 L HA -0.085 4.270 4.340 0.026 0.000 0.224 71 L C 2.062 178.970 176.870 0.064 0.000 1.149 71 L CA 0.811 55.693 54.840 0.070 0.000 0.816 71 L CB -0.535 41.585 42.059 0.102 0.000 0.932 71 L HN -0.088 nan 8.230 nan 0.000 0.449 72 V N -2.030 117.922 119.914 0.063 0.000 2.854 72 V HA 0.061 4.197 4.120 0.026 0.000 0.236 72 V C 1.151 177.270 176.094 0.042 0.000 1.157 72 V CA -0.067 62.268 62.300 0.057 0.000 1.187 72 V CB 0.623 32.483 31.823 0.061 0.000 0.949 72 V HN -0.057 nan 8.190 nan 0.000 0.488 73 V N 1.882 121.817 119.914 0.034 0.000 2.788 73 V HA 0.374 4.510 4.120 0.026 0.000 0.307 73 V C 1.584 177.689 176.094 0.019 0.000 1.069 73 V CA 1.538 63.852 62.300 0.023 0.000 1.173 73 V CB -0.167 31.666 31.823 0.017 0.000 0.925 73 V HN 0.807 nan 8.190 nan 0.000 0.492 74 G N 2.845 111.653 108.800 0.013 0.000 2.179 74 G HA2 -0.203 3.773 3.960 0.026 0.000 0.260 74 G HA3 -0.203 3.773 3.960 0.026 0.000 0.260 74 G C 0.190 175.097 174.900 0.012 0.000 0.977 74 G CA 0.065 45.171 45.100 0.009 0.000 0.641 74 G HN 0.573 nan 8.290 nan 0.000 0.533 75 K N 1.399 121.811 120.400 0.019 0.000 2.118 75 K HA 0.550 4.885 4.320 0.026 0.000 0.267 75 K C 0.878 177.492 176.600 0.023 0.000 0.991 75 K CA 0.212 56.514 56.287 0.025 0.000 0.916 75 K CB 1.381 33.904 32.500 0.038 0.000 1.041 75 K HN 0.451 nan 8.250 nan 0.000 0.455 76 T N -1.326 113.242 114.554 0.024 0.000 2.882 76 T HA 0.210 4.575 4.350 0.026 0.000 0.287 76 T C 1.777 176.503 174.700 0.043 0.000 1.014 76 T CA -0.647 61.462 62.100 0.015 0.000 1.049 76 T CB 0.424 69.299 68.868 0.011 0.000 1.001 76 T HN 0.460 nan 8.240 nan 0.000 0.525 77 L N 1.624 122.861 121.223 0.023 0.000 2.079 77 L HA 0.028 4.383 4.340 0.026 0.000 0.210 77 L C 3.020 179.987 176.870 0.162 0.000 1.081 77 L CA 1.613 56.490 54.840 0.061 0.000 0.752 77 L CB -1.230 40.833 42.059 0.007 0.000 0.896 77 L HN 0.988 nan 8.230 nan 0.000 0.433 78 G N -0.285 108.597 108.800 0.136 0.000 2.470 78 G HA2 -0.194 3.781 3.960 0.026 0.000 0.220 78 G HA3 -0.194 3.781 3.960 0.026 0.000 0.220 78 G C 1.320 176.317 174.900 0.162 0.000 1.121 78 G CA 0.308 45.514 45.100 0.177 0.000 0.766 78 G HN 0.475 nan 8.290 nan 0.000 0.553 79 E N 0.075 120.347 120.200 0.120 0.000 2.489 79 E HA -0.025 4.341 4.350 0.026 0.000 0.193 79 E C 1.761 178.383 176.600 0.037 0.000 1.057 79 E CA 0.006 56.439 56.400 0.055 0.000 0.866 79 E CB -0.221 29.503 29.700 0.040 0.000 0.916 79 E HN 0.779 nan 8.360 nan 0.000 0.500 80 Y N 2.065 122.379 120.300 0.024 0.000 2.172 80 Y HA -0.312 4.253 4.550 0.025 0.000 0.280 80 Y C 1.750 177.670 175.900 0.032 0.000 1.209 80 Y CA 1.576 59.693 58.100 0.028 0.000 1.171 80 Y CB -0.389 38.088 38.460 0.029 0.000 0.965 80 Y HN -0.167 nan 8.280 nan 0.000 0.520 81 K N 0.065 119.979 120.400 -0.811 0.000 2.103 81 K HA -0.099 4.236 4.320 0.026 0.000 0.204 81 K C 1.731 178.198 176.600 -0.222 0.000 1.052 81 K CA 1.096 57.024 56.287 -0.599 0.000 0.945 81 K CB -0.186 31.954 32.500 -0.599 0.000 0.722 81 K HN 0.397 nan 8.250 nan 0.000 0.443 82 N N 0.874 119.478 118.700 -0.160 0.000 2.106 82 N HA -0.121 4.634 4.740 0.026 0.000 0.188 82 N C 1.945 177.436 175.510 -0.033 0.000 1.029 82 N CA 0.888 53.894 53.050 -0.074 0.000 0.848 82 N CB -0.527 37.929 38.487 -0.051 0.000 1.007 82 N HN -0.090 nan 8.380 nan 0.000 0.423 83 V N 2.020 121.926 119.914 -0.012 0.000 2.282 83 V HA -0.202 3.934 4.120 0.026 0.000 0.249 83 V C 2.398 178.519 176.094 0.044 0.000 1.057 83 V CA 1.332 63.651 62.300 0.031 0.000 1.032 83 V CB -0.589 31.273 31.823 0.064 0.000 0.645 83 V HN 0.248 nan 8.190 nan 0.000 0.447 84 L N -0.570 120.674 121.223 0.035 0.000 2.131 84 L HA -0.171 4.185 4.340 0.026 0.000 0.210 84 L C 2.559 179.460 176.870 0.051 0.000 1.092 84 L CA 1.818 56.695 54.840 0.061 0.000 0.759 84 L CB -0.868 41.229 42.059 0.063 0.000 0.903 84 L HN 0.375 nan 8.230 nan 0.000 0.435 85 T N 0.079 114.642 114.554 0.014 0.000 2.770 85 T HA -0.151 4.214 4.350 0.026 0.000 0.263 85 T C 1.783 176.493 174.700 0.016 0.000 1.039 85 T CA 1.210 63.316 62.100 0.011 0.000 1.142 85 T CB -0.203 68.655 68.868 -0.016 0.000 0.868 85 T HN 0.145 nan 8.240 nan 0.000 0.435 86 L N 1.821 123.049 121.223 0.010 0.000 1.970 86 L HA -0.073 4.283 4.340 0.026 0.000 0.212 86 L C 2.431 179.307 176.870 0.009 0.000 1.071 86 L CA 1.666 56.505 54.840 -0.003 0.000 0.751 86 L CB -1.136 40.922 42.059 -0.002 0.000 0.889 86 L HN 0.075 nan 8.230 nan 0.000 0.432 87 V N 0.572 120.530 119.914 0.073 0.000 2.277 87 V HA -0.405 3.730 4.120 0.026 0.000 0.253 87 V C 2.887 179.113 176.094 0.221 0.000 1.067 87 V CA 2.549 64.963 62.300 0.190 0.000 1.047 87 V CB -0.919 31.031 31.823 0.211 0.000 0.649 87 V HN 0.644 nan 8.190 nan 0.000 0.447 88 R N -0.059 120.525 120.500 0.140 0.000 2.092 88 R HA -0.144 4.211 4.340 0.026 0.000 0.231 88 R C 2.112 178.459 176.300 0.079 0.000 1.119 88 R CA 1.780 57.958 56.100 0.130 0.000 0.970 88 R CB -0.231 30.123 30.300 0.090 0.000 0.864 88 R HN 0.568 nan 8.270 nan 0.000 0.440 89 N N -0.228 118.484 118.700 0.019 0.000 2.300 89 N HA -0.077 4.679 4.740 0.026 0.000 0.179 89 N C 1.506 176.962 175.510 -0.091 0.000 1.016 89 N CA 1.566 54.604 53.050 -0.020 0.000 0.876 89 N CB -0.343 38.127 38.487 -0.028 0.000 0.979 89 N HN 0.203 nan 8.380 nan 0.000 0.432 90 T N 0.505 114.942 114.554 -0.196 0.000 2.699 90 T HA -0.094 4.271 4.350 0.026 0.000 0.268 90 T C 0.962 175.303 174.700 -0.598 0.000 1.036 90 T CA 1.193 62.999 62.100 -0.489 0.000 1.147 90 T CB -0.226 68.159 68.868 -0.805 0.000 0.862 90 T HN 0.220 nan 8.240 nan 0.000 0.446 91 F N 0.312 120.273 119.950 0.018 0.000 2.647 91 F HA 0.590 5.132 4.527 0.025 0.000 0.300 91 F C 1.894 177.704 175.800 0.016 0.000 1.106 91 F CA -0.714 57.297 58.000 0.019 0.000 1.313 91 F CB -0.602 38.414 39.000 0.025 0.000 1.007 91 F HN 0.043 nan 8.300 nan 0.000 0.536 92 A N 1.240 124.133 122.820 0.122 0.000 1.940 92 A HA -0.370 3.965 4.320 0.026 0.000 0.221 92 A C 1.958 179.588 177.584 0.076 0.000 1.190 92 A CA 2.628 54.716 52.037 0.085 0.000 0.647 92 A CB -1.119 17.906 19.000 0.042 0.000 0.821 92 A HN 0.575 nan 8.150 nan 0.000 0.457 93 D N -0.534 119.909 120.400 0.072 0.000 2.158 93 D HA -0.251 4.404 4.640 0.026 0.000 0.197 93 D C 1.761 178.098 176.300 0.063 0.000 0.995 93 D CA 1.540 55.576 54.000 0.059 0.000 0.846 93 D CB -0.481 40.350 40.800 0.052 0.000 0.941 93 D HN 0.574 nan 8.370 nan 0.000 0.456 94 R N 0.374 120.929 120.500 0.091 0.000 2.211 94 R HA -0.047 4.308 4.340 0.026 0.000 0.240 94 R C -0.243 176.086 176.300 0.048 0.000 1.144 94 R CA 1.184 57.330 56.100 0.076 0.000 0.992 94 R CB -0.446 29.909 30.300 0.091 0.000 0.869 94 R HN 0.394 nan 8.270 nan 0.000 0.462 95 D N -0.863 119.560 120.400 0.039 0.000 2.460 95 D HA 0.294 4.950 4.640 0.026 0.000 0.232 95 D C -0.056 176.248 176.300 0.008 0.000 1.079 95 D CA -0.193 53.816 54.000 0.014 0.000 0.864 95 D CB 1.724 42.521 40.800 -0.005 0.000 1.048 95 D HN 0.057 nan 8.370 nan 0.000 0.523 96 A N 1.178 124.000 122.820 0.004 0.000 2.009 96 A HA 0.362 4.697 4.320 0.026 0.000 0.197 96 A C 1.905 179.484 177.584 -0.008 0.000 1.471 96 A CA 0.505 52.544 52.037 0.002 0.000 0.973 96 A CB -0.148 18.857 19.000 0.009 0.000 1.020 96 A HN 0.476 nan 8.150 nan 0.000 0.476 97 G N -0.602 108.191 108.800 -0.012 0.000 2.484 97 G HA2 0.395 4.370 3.960 0.026 0.000 0.218 97 G HA3 0.395 4.370 3.960 0.026 0.000 0.218 97 G C 1.172 176.050 174.900 -0.038 0.000 1.130 97 G CA 1.097 46.184 45.100 -0.023 0.000 0.784 97 G HN 1.737 nan 8.290 nan 0.000 0.543 98 G N -0.276 108.498 108.800 -0.043 0.000 2.513 98 G HA2 -0.250 3.725 3.960 0.026 0.000 0.227 98 G HA3 -0.250 3.725 3.960 0.026 0.000 0.227 98 G C 0.940 175.781 174.900 -0.098 0.000 1.176 98 G CA 0.451 45.511 45.100 -0.067 0.000 0.967 98 G HN 0.372 nan 8.290 nan 0.000 0.587 99 R N 1.298 121.718 120.500 -0.132 0.000 2.100 99 R HA 0.382 4.738 4.340 0.026 0.000 0.220 99 R C 1.468 177.648 176.300 -0.200 0.000 1.091 99 R CA 2.353 58.338 56.100 -0.192 0.000 0.986 99 R CB -0.582 29.578 30.300 -0.235 0.000 0.888 99 R HN 2.556 nan 8.270 nan 0.000 0.444 100 G N -0.239 108.464 108.800 -0.161 0.000 2.631 100 G HA2 -0.208 3.767 3.960 0.026 0.000 0.504 100 G HA3 -0.208 3.767 3.960 0.026 0.000 0.504 100 G C 0.093 174.900 174.900 -0.155 0.000 1.306 100 G CA -0.302 44.697 45.100 -0.168 0.000 0.897 100 G HN 0.178 nan 8.290 nan 0.000 0.520 101 L N 0.461 121.606 121.223 -0.131 0.000 2.529 101 L HA 0.127 4.483 4.340 0.026 0.000 0.223 101 L C 1.568 178.393 176.870 -0.076 0.000 1.113 101 L CA 0.220 55.047 54.840 -0.023 0.000 0.861 101 L CB -0.246 41.891 42.059 0.130 0.000 1.012 101 L HN 0.491 nan 8.230 nan 0.000 0.461 102 Q N -0.026 119.534 119.800 -0.400 0.000 2.535 102 Q HA -0.005 4.350 4.340 0.026 0.000 0.228 102 Q C 1.542 177.337 176.000 -0.343 0.000 1.062 102 Q CA 0.628 56.044 55.803 -0.646 0.000 0.967 102 Q CB 0.543 28.534 28.738 -1.246 0.000 1.273 102 Q HN 0.207 nan 8.270 nan 0.000 0.554 103 T N -2.691 111.782 114.554 -0.135 0.000 3.055 103 T HA 0.063 4.428 4.350 0.026 0.000 0.265 103 T C 0.724 175.525 174.700 0.169 0.000 1.111 103 T CA 0.475 62.642 62.100 0.112 0.000 1.118 103 T CB -0.320 68.720 68.868 0.286 0.000 0.909 103 T HN 0.431 nan 8.240 nan 0.000 0.501 104 F N 0.108 120.048 119.950 -0.018 0.000 2.523 104 F HA 0.692 5.235 4.527 0.026 0.000 0.329 104 F C -0.221 175.522 175.800 -0.095 0.000 1.061 104 F CA -1.949 56.043 58.000 -0.013 0.000 0.967 104 F CB 0.795 39.793 39.000 -0.005 0.000 1.218 104 F HN -0.235 nan 8.300 nan 0.000 0.480 105 D N 2.506 122.883 120.400 -0.038 0.000 2.317 105 D HA 0.152 4.808 4.640 0.026 0.000 0.252 105 D C 0.336 176.639 176.300 0.005 0.000 1.174 105 D CA -0.092 53.801 54.000 -0.177 0.000 0.866 105 D CB 1.172 41.739 40.800 -0.389 0.000 1.127 105 D HN 0.720 nan 8.370 nan 0.000 0.467 106 L N 3.631 124.785 121.223 -0.115 0.000 2.715 106 L HA 0.174 4.530 4.340 0.026 0.000 0.238 106 L C 1.409 178.307 176.870 0.046 0.000 1.212 106 L CA -0.162 54.662 54.840 -0.026 0.000 1.017 106 L CB -0.305 41.680 42.059 -0.124 0.000 1.269 106 L HN 0.109 nan 8.230 nan 0.000 0.452 107 R N -0.905 119.654 120.500 0.098 0.000 2.652 107 R HA 0.270 4.625 4.340 0.026 0.000 0.272 107 R C 0.875 177.284 176.300 0.181 0.000 1.162 107 R CA 0.598 56.717 56.100 0.033 0.000 1.199 107 R CB 0.886 31.083 30.300 -0.172 0.000 1.166 107 R HN -0.051 nan 8.270 nan 0.000 0.597 108 T N -1.999 112.604 114.554 0.083 0.000 3.536 108 T HA 0.013 4.379 4.350 0.026 0.000 0.242 108 T C 1.402 176.155 174.700 0.088 0.000 0.980 108 T CA 0.274 62.465 62.100 0.153 0.000 1.132 108 T CB -0.121 68.801 68.868 0.090 0.000 1.185 108 T HN 0.539 nan 8.240 nan 0.000 0.374 109 T N 2.818 117.397 114.554 0.041 0.000 2.759 109 T HA -0.057 4.309 4.350 0.026 0.000 0.269 109 T C 1.873 176.598 174.700 0.043 0.000 1.042 109 T CA 1.094 63.224 62.100 0.050 0.000 1.140 109 T CB -0.342 68.587 68.868 0.101 0.000 0.864 109 T HN 0.095 nan 8.240 nan 0.000 0.455 110 I N 0.893 121.445 120.570 -0.030 0.000 2.226 110 I HA -0.151 4.034 4.170 0.026 0.000 0.245 110 I C 2.083 178.200 176.117 0.001 0.000 1.100 110 I CA 1.473 62.737 61.300 -0.061 0.000 1.374 110 I CB -0.433 37.464 38.000 -0.171 0.000 1.057 110 I HN 0.380 nan 8.210 nan 0.000 0.413 111 H N -1.370 117.774 119.070 0.122 0.000 2.321 111 H HA -0.133 4.439 4.556 0.026 0.000 0.300 111 H C 2.319 177.710 175.328 0.106 0.000 1.087 111 H CA 1.759 57.894 56.048 0.144 0.000 1.319 111 H CB -0.339 29.503 29.762 0.134 0.000 1.379 111 H HN 0.171 nan 8.280 nan 0.000 0.501 112 V N 0.405 120.427 119.914 0.181 0.000 2.282 112 V HA -0.284 3.851 4.120 0.026 0.000 0.249 112 V C 2.399 178.551 176.094 0.097 0.000 1.057 112 V CA 1.744 64.099 62.300 0.090 0.000 1.032 112 V CB -0.532 31.286 31.823 -0.008 0.000 0.645 112 V HN 0.275 nan 8.190 nan 0.000 0.447 113 V N -0.329 119.650 119.914 0.107 0.000 2.295 113 V HA -0.294 3.841 4.120 0.026 0.000 0.246 113 V C 2.549 178.717 176.094 0.124 0.000 1.049 113 V CA 2.670 65.039 62.300 0.114 0.000 1.024 113 V CB -1.127 30.762 31.823 0.111 0.000 0.648 113 V HN 0.624 nan 8.190 nan 0.000 0.447 114 T N 0.422 115.060 114.554 0.141 0.000 2.684 114 T HA -0.169 4.196 4.350 0.026 0.000 0.267 114 T C 1.924 176.707 174.700 0.138 0.000 1.036 114 T CA 1.681 63.870 62.100 0.148 0.000 1.148 114 T CB -0.787 68.195 68.868 0.189 0.000 0.863 114 T HN 0.641 nan 8.240 nan 0.000 0.436 115 G N 1.267 110.157 108.800 0.150 0.000 2.446 115 G HA2 -0.184 3.791 3.960 0.026 0.000 0.217 115 G HA3 -0.184 3.791 3.960 0.026 0.000 0.217 115 G C 1.515 176.466 174.900 0.084 0.000 1.168 115 G CA 0.793 45.964 45.100 0.119 0.000 0.771 115 G HN 0.523 nan 8.290 nan 0.000 0.551 116 I N 0.250 120.871 120.570 0.085 0.000 2.286 116 I HA -0.066 4.120 4.170 0.026 0.000 0.245 116 I C 2.573 178.744 176.117 0.090 0.000 1.104 116 I CA 1.181 62.529 61.300 0.079 0.000 1.397 116 I CB -0.261 37.792 38.000 0.088 0.000 1.072 116 I HN 0.282 nan 8.210 nan 0.000 0.417 117 E N 1.619 121.885 120.200 0.110 0.000 2.033 117 E HA -0.322 4.044 4.350 0.026 0.000 0.199 117 E C 2.308 178.948 176.600 0.067 0.000 1.011 117 E CA 1.770 58.244 56.400 0.124 0.000 0.815 117 E CB -0.110 29.670 29.700 0.134 0.000 0.755 117 E HN 0.464 nan 8.360 nan 0.000 0.451 118 A N 1.243 124.095 122.820 0.053 0.000 1.884 118 A HA -0.261 4.074 4.320 0.026 0.000 0.219 118 A C 2.449 180.028 177.584 -0.008 0.000 1.197 118 A CA 2.725 54.772 52.037 0.016 0.000 0.637 118 A CB -1.146 17.873 19.000 0.032 0.000 0.827 118 A HN 0.484 nan 8.150 nan 0.000 0.450 119 A N -1.491 121.335 122.820 0.010 0.000 1.902 119 A HA -0.093 4.242 4.320 0.026 0.000 0.217 119 A C 2.193 179.769 177.584 -0.014 0.000 1.181 119 A CA 2.040 54.076 52.037 -0.002 0.000 0.623 119 A CB -0.460 18.547 19.000 0.011 0.000 0.818 119 A HN 0.446 nan 8.150 nan 0.000 0.443 120 M N -0.463 119.137 119.600 0.000 0.000 2.132 120 M HA -0.029 4.467 4.480 0.026 0.000 0.263 120 M C 2.197 178.416 176.300 -0.135 0.000 1.065 120 M CA 1.210 56.497 55.300 -0.022 0.000 1.122 120 M CB -1.448 31.189 32.600 0.062 0.000 1.365 120 M HN 0.390 nan 8.290 nan 0.000 0.411 121 L N -0.122 121.008 121.223 -0.155 0.000 2.012 121 L HA -0.263 4.092 4.340 0.026 0.000 0.210 121 L C 2.319 179.084 176.870 -0.175 0.000 1.073 121 L CA 1.401 56.103 54.840 -0.230 0.000 0.748 121 L CB -0.763 41.200 42.059 -0.161 0.000 0.891 121 L HN 0.268 nan 8.230 nan 0.000 0.431 122 D N 0.265 120.591 120.400 -0.123 0.000 2.116 122 D HA -0.208 4.447 4.640 0.026 0.000 0.193 122 D C 2.289 178.536 176.300 -0.088 0.000 0.998 122 D CA 1.480 55.416 54.000 -0.108 0.000 0.836 122 D CB -0.067 40.689 40.800 -0.074 0.000 0.951 122 D HN 0.206 nan 8.370 nan 0.000 0.449 123 L N -0.330 120.858 121.223 -0.059 0.000 2.027 123 L HA -0.152 4.203 4.340 0.026 0.000 0.206 123 L C 2.561 179.429 176.870 -0.003 0.000 1.074 123 L CA 0.474 55.306 54.840 -0.013 0.000 0.745 123 L CB -0.420 41.648 42.059 0.015 0.000 0.898 123 L HN 0.157 nan 8.230 nan 0.000 0.433 124 L N 0.370 121.554 121.223 -0.065 0.000 2.012 124 L HA -0.130 4.226 4.340 0.026 0.000 0.210 124 L C 2.400 179.249 176.870 -0.035 0.000 1.073 124 L CA 2.227 57.033 54.840 -0.056 0.000 0.748 124 L CB -1.180 40.740 42.059 -0.231 0.000 0.891 124 L HN 0.175 nan 8.230 nan 0.000 0.431 125 G N -1.551 107.188 108.800 -0.101 0.000 2.469 125 G HA2 -0.322 3.653 3.960 0.026 0.000 0.219 125 G HA3 -0.322 3.653 3.960 0.026 0.000 0.219 125 G C 1.476 176.324 174.900 -0.087 0.000 1.150 125 G CA 0.922 45.959 45.100 -0.105 0.000 0.763 125 G HN 0.566 nan 8.290 nan 0.000 0.561 126 Q N -0.952 118.791 119.800 -0.095 0.000 2.119 126 Q HA -0.119 4.236 4.340 0.026 0.000 0.201 126 Q C 2.316 178.278 176.000 -0.064 0.000 0.972 126 Q CA 1.382 57.089 55.803 -0.160 0.000 0.847 126 Q CB -0.171 28.371 28.738 -0.327 0.000 0.903 126 Q HN 0.717 nan 8.270 nan 0.000 0.433 127 H N 0.671 119.722 119.070 -0.031 0.000 2.333 127 H HA 0.013 4.584 4.556 0.025 0.000 0.302 127 H C 1.626 176.971 175.328 0.029 0.000 1.075 127 H CA 1.225 57.307 56.048 0.057 0.000 1.348 127 H CB -0.131 29.672 29.762 0.068 0.000 1.393 127 H HN 0.097 nan 8.280 nan 0.000 0.509 128 L N -0.348 120.775 121.223 -0.167 0.000 2.551 128 L HA 0.067 4.422 4.340 0.026 0.000 0.228 128 L C 1.423 178.213 176.870 -0.134 0.000 1.153 128 L CA 0.695 55.420 54.840 -0.191 0.000 0.851 128 L CB -0.439 41.569 42.059 -0.085 0.000 0.959 128 L HN 0.680 nan 8.230 nan 0.000 0.451 129 G N 1.067 109.800 108.800 -0.110 0.000 2.198 129 G HA2 -0.241 3.735 3.960 0.026 0.000 0.260 129 G HA3 -0.241 3.735 3.960 0.026 0.000 0.260 129 G C 0.067 174.932 174.900 -0.058 0.000 1.025 129 G CA 0.435 45.489 45.100 -0.077 0.000 0.769 129 G HN 0.378 nan 8.290 nan 0.000 0.507 130 V N -2.664 117.213 119.914 -0.062 0.000 3.114 130 V HA 0.808 4.944 4.120 0.026 0.000 0.308 130 V C 0.254 176.313 176.094 -0.058 0.000 1.168 130 V CA -0.812 61.459 62.300 -0.047 0.000 1.015 130 V CB 1.631 33.429 31.823 -0.041 0.000 1.050 130 V HN 0.742 nan 8.190 nan 0.000 0.433 131 N N 1.513 120.193 118.700 -0.033 0.000 2.354 131 N HA 0.245 5.000 4.740 0.026 0.000 0.246 131 N C 0.678 176.110 175.510 -0.130 0.000 1.285 131 N CA -0.251 52.769 53.050 -0.049 0.000 0.925 131 N CB 1.543 40.095 38.487 0.108 0.000 1.174 131 N HN 0.474 nan 8.380 nan 0.000 0.478 132 V N 0.403 120.105 119.914 -0.354 0.000 2.427 132 V HA -0.198 3.937 4.120 0.026 0.000 0.248 132 V C 2.592 178.626 176.094 -0.101 0.000 1.051 132 V CA 2.126 64.230 62.300 -0.326 0.000 1.048 132 V CB -1.313 30.198 31.823 -0.520 0.000 0.666 132 V HN 0.890 nan 8.190 nan 0.000 0.456 133 A N -0.550 122.327 122.820 0.096 0.000 1.978 133 A HA -0.220 4.115 4.320 0.026 0.000 0.220 133 A C 2.404 180.009 177.584 0.035 0.000 1.170 133 A CA 2.217 54.332 52.037 0.130 0.000 0.636 133 A CB -0.589 18.524 19.000 0.190 0.000 0.810 133 A HN 0.496 nan 8.150 nan 0.000 0.448 134 S N -0.814 114.896 115.700 0.017 0.000 2.555 134 S HA 0.140 4.625 4.470 0.026 0.000 0.230 134 S C 1.308 175.898 174.600 -0.017 0.000 0.978 134 S CA 0.630 58.827 58.200 -0.005 0.000 0.934 134 S CB -0.208 62.986 63.200 -0.010 0.000 0.766 134 S HN 0.527 nan 8.310 nan 0.000 0.533 135 L N 0.304 121.510 121.223 -0.028 0.000 2.616 135 L HA 0.347 4.702 4.340 0.026 0.000 0.229 135 L C -0.013 176.857 176.870 -0.000 0.000 1.110 135 L CA 0.157 54.980 54.840 -0.027 0.000 0.884 135 L CB 0.098 42.112 42.059 -0.075 0.000 1.115 135 L HN 0.152 nan 8.230 nan 0.000 0.481 136 L N -0.891 120.330 121.223 -0.004 0.000 2.360 136 L HA 0.529 4.885 4.340 0.026 0.000 0.271 136 L C 1.493 178.355 176.870 -0.013 0.000 1.057 136 L CA -0.161 54.682 54.840 0.004 0.000 0.803 136 L CB 1.092 43.150 42.059 -0.001 0.000 1.207 136 L HN 0.166 nan 8.230 nan 0.000 0.445 137 G N 1.451 110.242 108.800 -0.015 0.000 2.700 137 G HA2 -0.355 3.620 3.960 0.026 0.000 0.350 137 G HA3 -0.355 3.620 3.960 0.026 0.000 0.350 137 G C 0.417 175.299 174.900 -0.030 0.000 1.250 137 G CA 0.766 45.844 45.100 -0.036 0.000 0.978 137 G HN 0.769 nan 8.290 nan 0.000 0.551 138 D N 2.988 123.360 120.400 -0.047 0.000 2.427 138 D HA 0.455 5.110 4.640 0.026 0.000 0.224 138 D C 1.277 177.556 176.300 -0.035 0.000 1.157 138 D CA 1.514 55.492 54.000 -0.037 0.000 0.828 138 D CB -0.073 40.704 40.800 -0.039 0.000 0.974 138 D HN 1.401 nan 8.370 nan 0.000 0.498 139 G N 1.165 109.946 108.800 -0.033 0.000 2.685 139 G HA2 -0.230 3.746 3.960 0.026 0.000 0.387 139 G HA3 -0.230 3.746 3.960 0.026 0.000 0.387 139 G C -0.411 174.469 174.900 -0.034 0.000 1.324 139 G CA -0.916 44.169 45.100 -0.026 0.000 0.878 139 G HN 0.232 nan 8.290 nan 0.000 0.527 140 Q N 0.001 119.788 119.800 -0.022 0.000 2.255 140 Q HA 0.235 4.590 4.340 0.026 0.000 0.280 140 Q C 1.196 177.170 176.000 -0.043 0.000 1.068 140 Q CA 0.199 55.988 55.803 -0.023 0.000 0.911 140 Q CB 0.393 29.128 28.738 -0.006 0.000 1.157 140 Q HN 0.512 nan 8.270 nan 0.000 0.380 141 Q N 2.920 122.684 119.800 -0.060 0.000 2.396 141 Q HA 0.103 4.458 4.340 0.026 0.000 0.220 141 Q C 0.071 176.035 176.000 -0.061 0.000 0.900 141 Q CA 0.830 56.587 55.803 -0.077 0.000 0.925 141 Q CB 0.688 29.352 28.738 -0.123 0.000 1.065 141 Q HN 0.649 nan 8.270 nan 0.000 0.535 142 R N -1.096 119.377 120.500 -0.046 0.000 2.781 142 R HA 0.507 4.863 4.340 0.026 0.000 0.269 142 R C 0.288 176.567 176.300 -0.035 0.000 1.025 142 R CA -0.107 55.971 56.100 -0.036 0.000 0.914 142 R CB 0.430 30.713 30.300 -0.027 0.000 1.236 142 R HN -0.096 nan 8.270 nan 0.000 0.465 143 S N -1.723 113.955 115.700 -0.036 0.000 2.540 143 S HA 0.100 4.586 4.470 0.026 0.000 0.222 143 S C -0.108 174.456 174.600 -0.060 0.000 1.008 143 S CA -0.185 57.986 58.200 -0.048 0.000 0.939 143 S CB -0.150 63.025 63.200 -0.043 0.000 0.865 143 S HN 0.674 nan 8.310 nan 0.000 0.499 144 E N -0.064 120.110 120.200 -0.043 0.000 2.372 144 E HA 0.605 4.970 4.350 0.026 0.000 0.279 144 E C -1.850 174.746 176.600 -0.006 0.000 0.946 144 E CA -1.108 55.268 56.400 -0.039 0.000 0.769 144 E CB 1.802 31.482 29.700 -0.033 0.000 1.230 144 E HN -0.020 nan 8.360 nan 0.000 0.442 145 V N 1.461 121.384 119.914 0.016 0.000 2.495 145 V HA 0.314 4.449 4.120 0.026 0.000 0.298 145 V C -0.177 175.962 176.094 0.075 0.000 1.031 145 V CA -0.716 61.622 62.300 0.063 0.000 0.871 145 V CB 1.479 33.367 31.823 0.108 0.000 0.988 145 V HN 0.752 nan 8.190 nan 0.000 0.432 146 E N 4.202 124.445 120.200 0.072 0.000 2.249 146 E HA 0.607 4.972 4.350 0.026 0.000 0.280 146 E C -0.977 175.669 176.600 0.077 0.000 1.016 146 E CA -0.391 56.049 56.400 0.065 0.000 0.830 146 E CB 1.092 30.816 29.700 0.041 0.000 1.081 146 E HN 0.600 nan 8.360 nan 0.000 0.395 147 M N 3.612 123.277 119.600 0.109 0.000 2.644 147 M HA 0.349 4.844 4.480 0.026 0.000 0.304 147 M C -0.947 175.399 176.300 0.077 0.000 1.215 147 M CA -1.139 54.229 55.300 0.113 0.000 0.871 147 M CB 1.625 34.357 32.600 0.220 0.000 1.740 147 M HN 0.442 nan 8.290 nan 0.000 0.464 148 L N -0.442 120.697 121.223 -0.141 0.000 2.335 148 L HA 1.030 5.385 4.340 0.026 0.000 0.268 148 L C 0.074 176.289 176.870 -1.091 0.000 1.016 148 L CA -0.451 54.103 54.840 -0.476 0.000 0.805 148 L CB 0.522 42.326 42.059 -0.425 0.000 1.311 148 L HN 0.652 nan 8.230 nan 0.000 0.456 149 G N -0.473 107.471 108.800 -1.426 0.000 2.377 149 G HA2 0.355 4.331 3.960 0.026 0.000 0.316 149 G HA3 0.355 4.331 3.960 0.026 0.000 0.316 149 G C -1.362 173.310 174.900 -0.380 0.000 1.115 149 G CA -0.188 44.097 45.100 -1.359 0.000 0.952 149 G HN 0.504 nan 8.290 nan 0.000 0.441 150 Y N 4.171 124.274 120.300 -0.330 0.000 2.600 150 Y HA 0.332 4.897 4.550 0.026 0.000 0.351 150 Y C 0.493 176.495 175.900 0.169 0.000 1.042 150 Y CA -1.107 56.941 58.100 -0.086 0.000 1.333 150 Y CB 0.131 38.598 38.460 0.012 0.000 1.172 150 Y HN 0.279 nan 8.280 nan 0.000 0.517 151 L N 5.378 126.775 121.223 0.290 0.000 2.357 151 L HA 0.451 4.807 4.340 0.026 0.000 0.273 151 L C -0.688 176.271 176.870 0.148 0.000 1.080 151 L CA -0.444 54.570 54.840 0.290 0.000 0.803 151 L CB 0.962 43.002 42.059 -0.031 0.000 1.174 151 L HN 0.359 nan 8.230 nan 0.000 0.443 152 F N 0.155 120.257 119.950 0.255 0.000 2.613 152 F HA 0.483 5.026 4.527 0.026 0.000 0.314 152 F C -0.205 175.533 175.800 -0.104 0.000 1.075 152 F CA -0.520 57.455 58.000 -0.042 0.000 0.945 152 F CB 1.786 40.628 39.000 -0.263 0.000 1.310 152 F HN 0.089 nan 8.300 nan 0.000 0.467 153 F N 1.458 121.538 119.950 0.217 0.000 2.389 153 F HA 0.520 5.062 4.527 0.025 0.000 0.337 153 F C 0.020 175.857 175.800 0.061 0.000 1.112 153 F CA -0.634 57.441 58.000 0.125 0.000 1.192 153 F CB 0.797 39.841 39.000 0.073 0.000 1.185 153 F HN -0.098 nan 8.300 nan 0.000 0.552 154 V N 2.538 122.590 119.914 0.230 0.000 2.448 154 V HA 0.585 4.721 4.120 0.026 0.000 0.295 154 V C 0.470 176.555 176.094 -0.015 0.000 1.025 154 V CA -0.981 61.337 62.300 0.029 0.000 0.859 154 V CB 1.135 32.971 31.823 0.023 0.000 0.988 154 V HN 0.927 nan 8.190 nan 0.000 0.431 155 G N 2.073 110.805 108.800 -0.114 0.000 2.599 155 G HA2 0.185 4.160 3.960 0.026 0.000 0.264 155 G HA3 0.185 4.160 3.960 0.026 0.000 0.264 155 G C -0.025 174.776 174.900 -0.166 0.000 1.200 155 G CA -0.416 44.603 45.100 -0.134 0.000 0.896 155 G HN 0.652 nan 8.290 nan 0.000 0.536 156 N N -0.068 118.550 118.700 -0.136 0.000 2.482 156 N HA 0.019 4.775 4.740 0.026 0.000 0.242 156 N C 1.919 177.322 175.510 -0.177 0.000 1.100 156 N CA -0.542 52.432 53.050 -0.128 0.000 0.946 156 N CB 0.502 38.946 38.487 -0.072 0.000 1.227 156 N HN 0.586 nan 8.380 nan 0.000 0.508 157 R N 2.315 122.657 120.500 -0.262 0.000 2.261 157 R HA -0.108 4.248 4.340 0.026 0.000 0.236 157 R C 0.630 176.868 176.300 -0.102 0.000 1.141 157 R CA 1.185 57.104 56.100 -0.303 0.000 1.001 157 R CB -0.052 30.054 30.300 -0.323 0.000 0.866 157 R HN 0.355 nan 8.270 nan 0.000 0.468 158 K N 0.502 120.851 120.400 -0.085 0.000 2.314 158 K HA 0.152 4.487 4.320 0.026 0.000 0.198 158 K C 1.816 178.385 176.600 -0.052 0.000 1.045 158 K CA 0.643 56.897 56.287 -0.054 0.000 0.988 158 K CB 0.307 32.781 32.500 -0.043 0.000 0.783 158 K HN 0.242 nan 8.250 nan 0.000 0.484 159 A N 1.663 124.451 122.820 -0.053 0.000 2.239 159 A HA -0.053 4.283 4.320 0.026 0.000 0.209 159 A C 1.038 178.603 177.584 -0.032 0.000 1.171 159 A CA 1.000 53.020 52.037 -0.029 0.000 0.768 159 A CB -0.455 18.534 19.000 -0.019 0.000 0.790 159 A HN 0.332 nan 8.150 nan 0.000 0.478 160 T N -4.755 109.743 114.554 -0.092 0.000 2.916 160 T HA 0.589 4.954 4.350 0.026 0.000 0.292 160 T C -2.766 171.771 174.700 -0.272 0.000 1.055 160 T CA -1.594 60.350 62.100 -0.261 0.000 1.009 160 T CB 2.293 71.050 68.868 -0.185 0.000 1.118 160 T HN -0.060 nan 8.240 nan 0.000 0.497 161 P HA 0.327 nan 4.420 nan 0.000 0.261 161 P C 0.091 177.250 177.300 -0.235 0.000 1.268 161 P CA -0.242 62.689 63.100 -0.282 0.000 0.833 161 P CB -0.058 31.482 31.700 -0.267 0.000 1.231 162 L N 2.201 123.258 121.223 -0.277 0.000 2.439 162 L HA 0.209 4.564 4.340 0.026 0.000 0.269 162 L C -1.475 175.284 176.870 -0.185 0.000 1.179 162 L CA -1.753 52.947 54.840 -0.234 0.000 0.828 162 L CB -0.230 41.649 42.059 -0.299 0.000 1.106 162 L HN -0.172 nan 8.230 nan 0.000 0.467 163 P HA 0.067 nan 4.420 nan 0.000 0.218 163 P C -0.885 176.211 177.300 -0.339 0.000 1.793 163 P CA -0.156 62.819 63.100 -0.208 0.000 0.941 163 P CB -0.453 31.173 31.700 -0.124 0.000 1.919 164 Y N 0.332 120.504 120.300 -0.212 0.000 2.497 164 Y HA 0.024 4.589 4.550 0.025 0.000 0.334 164 Y C 1.789 177.568 175.900 -0.202 0.000 1.199 164 Y CA 0.214 58.188 58.100 -0.209 0.000 1.425 164 Y CB 0.551 38.918 38.460 -0.155 0.000 1.291 164 Y HN 0.166 nan 8.280 nan 0.000 0.562 165 Q N 1.375 121.136 119.800 -0.064 0.000 2.526 165 Q HA 0.424 4.779 4.340 0.026 0.000 0.207 165 Q C -0.431 175.290 176.000 -0.464 0.000 1.078 165 Q CA -0.106 55.538 55.803 -0.266 0.000 1.041 165 Q CB 1.296 29.809 28.738 -0.375 0.000 1.228 165 Q HN 0.775 nan 8.270 nan 0.000 0.603 166 S N -0.999 114.304 115.700 -0.661 0.000 2.565 166 S HA 0.305 4.791 4.470 0.026 0.000 0.274 166 S C -1.373 172.927 174.600 -0.500 0.000 1.144 166 S CA -0.935 56.837 58.200 -0.714 0.000 0.849 166 S CB 1.244 64.282 63.200 -0.270 0.000 1.103 166 S HN 0.588 nan 8.310 nan 0.000 0.455 167 Q N 0.836 120.491 119.800 -0.243 0.000 2.903 167 Q HA 0.300 4.656 4.340 0.026 0.000 0.342 167 Q C -2.257 173.755 176.000 0.019 0.000 0.808 167 Q CA -1.739 54.029 55.803 -0.058 0.000 1.004 167 Q CB 1.224 29.977 28.738 0.025 0.000 1.470 167 Q HN 0.574 nan 8.270 nan 0.000 0.387 168 P HA -0.197 nan 4.420 nan 0.000 0.218 168 P C 0.006 177.312 177.300 0.010 0.000 1.146 168 P CA 1.442 64.543 63.100 0.002 0.000 0.813 168 P CB 0.335 32.024 31.700 -0.018 0.000 0.778 169 D N -1.477 118.928 120.400 0.009 0.000 2.395 169 D HA 0.035 4.690 4.640 0.026 0.000 0.213 169 D C 0.270 176.589 176.300 0.031 0.000 1.110 169 D CA -0.060 53.949 54.000 0.015 0.000 0.835 169 D CB 0.002 40.805 40.800 0.005 0.000 0.965 169 D HN 0.200 nan 8.370 nan 0.000 0.505 170 D N 1.410 121.842 120.400 0.053 0.000 2.383 170 D HA -0.021 4.634 4.640 0.026 0.000 0.252 170 D C 1.516 177.856 176.300 0.067 0.000 1.166 170 D CA 0.119 54.172 54.000 0.088 0.000 0.879 170 D CB 1.398 42.301 40.800 0.172 0.000 1.164 170 D HN -0.031 nan 8.370 nan 0.000 0.462 171 S N 2.573 118.307 115.700 0.056 0.000 2.383 171 S HA -0.184 4.301 4.470 0.026 0.000 0.229 171 S C 1.545 176.146 174.600 0.002 0.000 1.030 171 S CA 0.151 58.366 58.200 0.025 0.000 1.002 171 S CB -0.422 62.789 63.200 0.018 0.000 0.829 171 S HN 0.600 nan 8.310 nan 0.000 0.467 172 C N 3.631 122.926 119.300 -0.007 0.000 2.520 172 C HA 0.273 4.748 4.460 0.026 0.000 0.369 172 C C 1.433 176.385 174.990 -0.063 0.000 1.244 172 C CA -0.811 58.136 59.018 -0.118 0.000 1.677 172 C CB -1.332 26.172 27.740 -0.394 0.000 2.324 172 C HN 0.423 nan 8.230 nan 0.000 0.557 173 D N 3.281 123.662 120.400 -0.032 0.000 2.149 173 D HA -0.197 4.459 4.640 0.026 0.000 0.194 173 D C 1.669 177.997 176.300 0.046 0.000 1.001 173 D CA 1.748 55.759 54.000 0.020 0.000 0.849 173 D CB -0.340 40.487 40.800 0.044 0.000 0.939 173 D HN 0.945 nan 8.370 nan 0.000 0.449 174 W N 0.853 122.068 121.300 -0.142 0.000 2.333 174 W HA -0.305 4.370 4.660 0.026 0.000 0.316 174 W C 1.873 178.397 176.519 0.007 0.000 1.215 174 W CA 0.942 58.218 57.345 -0.113 0.000 1.278 174 W CB -0.511 28.834 29.460 -0.192 0.000 1.154 174 W HN -0.016 nan 8.180 nan 0.000 0.486 175 Y N 0.956 121.082 120.300 -0.289 0.000 2.151 175 Y HA -0.270 4.295 4.550 0.025 0.000 0.284 175 Y C 2.837 178.568 175.900 -0.281 0.000 1.166 175 Y CA 2.070 59.969 58.100 -0.334 0.000 1.163 175 Y CB -1.498 36.924 38.460 -0.065 0.000 0.974 175 Y HN 0.153 nan 8.280 nan 0.000 0.511 176 R N 0.136 120.653 120.500 0.027 0.000 2.055 176 R HA -0.066 4.289 4.340 0.026 0.000 0.226 176 R C 2.118 178.396 176.300 -0.035 0.000 1.135 176 R CA 1.078 57.210 56.100 0.053 0.000 0.959 176 R CB -0.494 29.837 30.300 0.052 0.000 0.854 176 R HN 0.300 nan 8.270 nan 0.000 0.431 177 L N 1.524 122.668 121.223 -0.132 0.000 2.291 177 L HA -0.048 4.308 4.340 0.026 0.000 0.214 177 L C 2.410 179.112 176.870 -0.281 0.000 1.120 177 L CA 0.978 55.738 54.840 -0.133 0.000 0.799 177 L CB -0.298 41.728 42.059 -0.055 0.000 0.925 177 L HN 0.292 nan 8.230 nan 0.000 0.446 178 R N -0.972 119.113 120.500 -0.691 0.000 2.377 178 R HA -0.132 4.224 4.340 0.026 0.000 0.207 178 R C 0.990 176.995 176.300 -0.492 0.000 1.075 178 R CA 1.127 56.709 56.100 -0.864 0.000 1.035 178 R CB -0.523 28.808 30.300 -1.615 0.000 0.857 178 R HN 0.481 nan 8.270 nan 0.000 0.475 179 H N -0.157 118.834 119.070 -0.132 0.000 2.893 179 H HA 0.288 4.859 4.556 0.026 0.000 0.270 179 H C -0.335 174.940 175.328 -0.087 0.000 1.095 179 H CA -0.286 55.708 56.048 -0.090 0.000 1.186 179 H CB 0.630 30.337 29.762 -0.092 0.000 1.562 179 H HN 0.189 nan 8.280 nan 0.000 0.536 180 E N 1.535 121.749 120.200 0.024 0.000 2.202 180 E HA 0.140 4.505 4.350 0.026 0.000 0.272 180 E C 0.170 176.772 176.600 0.003 0.000 0.951 180 E CA -0.617 55.787 56.400 0.007 0.000 0.813 180 E CB 2.133 31.840 29.700 0.011 0.000 1.151 180 E HN 0.287 nan 8.360 nan 0.000 0.398 181 E N 0.909 121.102 120.200 -0.012 0.000 2.565 181 E HA 0.101 4.466 4.350 0.026 0.000 0.268 181 E C -1.055 175.573 176.600 0.047 0.000 1.000 181 E CA 0.327 56.727 56.400 0.000 0.000 0.964 181 E CB 0.345 30.039 29.700 -0.010 0.000 0.955 181 E HN 0.503 nan 8.360 nan 0.000 0.459 182 A N 5.578 128.451 122.820 0.088 0.000 2.599 182 A HA 0.245 4.580 4.320 0.026 0.000 0.300 182 A C -0.541 177.196 177.584 0.256 0.000 1.151 182 A CA -0.619 51.510 52.037 0.153 0.000 0.883 182 A CB 0.609 19.709 19.000 0.167 0.000 1.480 182 A HN 0.509 nan 8.150 nan 0.000 0.401 183 M N 1.444 121.162 119.600 0.197 0.000 2.502 183 M HA 0.191 4.687 4.480 0.026 0.000 0.351 183 M C 0.426 176.810 176.300 0.140 0.000 1.118 183 M CA 0.525 55.917 55.300 0.153 0.000 0.952 183 M CB -0.237 32.360 32.600 -0.006 0.000 1.424 183 M HN 0.881 nan 8.290 nan 0.000 0.529 184 T N -3.429 111.265 114.554 0.235 0.000 2.896 184 T HA 0.565 4.930 4.350 0.026 0.000 0.297 184 T C -2.558 172.278 174.700 0.227 0.000 1.108 184 T CA -1.451 60.765 62.100 0.193 0.000 1.004 184 T CB 2.929 71.860 68.868 0.104 0.000 1.159 184 T HN -0.252 nan 8.240 nan 0.000 0.499 185 P HA -0.053 nan 4.420 nan 0.000 0.215 185 P C 0.940 178.295 177.300 0.092 0.000 1.157 185 P CA 1.130 64.314 63.100 0.141 0.000 0.868 185 P CB -0.039 31.732 31.700 0.117 0.000 0.788 186 D N -0.652 119.796 120.400 0.080 0.000 2.106 186 D HA -0.181 4.474 4.640 0.026 0.000 0.191 186 D C 2.067 178.405 176.300 0.064 0.000 0.997 186 D CA 1.871 55.906 54.000 0.058 0.000 0.834 186 D CB -0.997 39.832 40.800 0.048 0.000 0.956 186 D HN 0.020 nan 8.370 nan 0.000 0.448 187 A N 0.398 123.269 122.820 0.084 0.000 1.865 187 A HA -0.183 4.152 4.320 0.026 0.000 0.217 187 A C 2.459 180.098 177.584 0.091 0.000 1.191 187 A CA 2.159 54.252 52.037 0.094 0.000 0.623 187 A CB -1.151 17.923 19.000 0.123 0.000 0.826 187 A HN 0.224 nan 8.150 nan 0.000 0.444 188 V N -0.188 119.779 119.914 0.089 0.000 2.407 188 V HA -0.187 3.948 4.120 0.026 0.000 0.248 188 V C 2.296 178.389 176.094 -0.001 0.000 1.055 188 V CA 2.563 64.874 62.300 0.018 0.000 1.049 188 V CB -0.560 31.197 31.823 -0.110 0.000 0.662 188 V HN 0.303 nan 8.190 nan 0.000 0.455 189 V N 0.695 120.622 119.914 0.023 0.000 2.343 189 V HA -0.257 3.879 4.120 0.026 0.000 0.247 189 V C 2.726 178.853 176.094 0.056 0.000 1.051 189 V CA 2.589 64.909 62.300 0.033 0.000 1.036 189 V CB -1.025 30.821 31.823 0.039 0.000 0.654 189 V HN 0.620 nan 8.190 nan 0.000 0.451 190 R N -0.325 120.210 120.500 0.059 0.000 2.105 190 R HA -0.161 4.194 4.340 0.026 0.000 0.239 190 R C 2.290 178.656 176.300 0.110 0.000 1.135 190 R CA 1.594 57.740 56.100 0.076 0.000 0.967 190 R CB -0.268 30.072 30.300 0.067 0.000 0.861 190 R HN 0.453 nan 8.270 nan 0.000 0.442 191 L N -0.026 121.264 121.223 0.111 0.000 2.017 191 L HA -0.148 4.207 4.340 0.026 0.000 0.208 191 L C 2.693 179.631 176.870 0.113 0.000 1.073 191 L CA 1.360 56.315 54.840 0.192 0.000 0.745 191 L CB -0.548 41.630 42.059 0.198 0.000 0.894 191 L HN 0.316 nan 8.230 nan 0.000 0.432 192 A N -0.259 122.511 122.820 -0.082 0.000 1.908 192 A HA -0.272 4.064 4.320 0.026 0.000 0.218 192 A C 2.113 179.701 177.584 0.007 0.000 1.181 192 A CA 1.959 53.757 52.037 -0.398 0.000 0.627 192 A CB -0.515 18.063 19.000 -0.704 0.000 0.818 192 A HN 0.457 nan 8.150 nan 0.000 0.445 193 E N -0.475 119.852 120.200 0.212 0.000 2.038 193 E HA -0.135 4.230 4.350 0.026 0.000 0.195 193 E C 2.383 179.147 176.600 0.272 0.000 1.000 193 E CA 1.186 57.777 56.400 0.319 0.000 0.803 193 E CB -0.308 29.496 29.700 0.175 0.000 0.750 193 E HN 0.617 nan 8.360 nan 0.000 0.448 194 A N 1.202 124.150 122.820 0.215 0.000 1.877 194 A HA -0.161 4.174 4.320 0.026 0.000 0.216 194 A C 2.374 180.050 177.584 0.152 0.000 1.186 194 A CA 1.869 54.037 52.037 0.219 0.000 0.620 194 A CB -0.813 18.385 19.000 0.330 0.000 0.822 194 A HN 0.323 nan 8.150 nan 0.000 0.443 195 A N -1.483 121.383 122.820 0.076 0.000 1.908 195 A HA -0.153 4.183 4.320 0.026 0.000 0.218 195 A C 2.147 179.799 177.584 0.114 0.000 1.181 195 A CA 1.774 53.706 52.037 -0.175 0.000 0.627 195 A CB -0.895 17.935 19.000 -0.284 0.000 0.818 195 A HN 0.761 nan 8.150 nan 0.000 0.445 196 Y N 0.826 121.244 120.300 0.198 0.000 2.165 196 Y HA -0.252 4.313 4.550 0.025 0.000 0.286 196 Y C 2.359 178.289 175.900 0.050 0.000 1.155 196 Y CA 2.312 60.558 58.100 0.244 0.000 1.164 196 Y CB -0.297 38.423 38.460 0.433 0.000 0.978 196 Y HN 0.578 nan 8.280 nan 0.000 0.513 197 E N -0.124 120.045 120.200 -0.052 0.000 2.106 197 E HA -0.261 4.104 4.350 0.026 0.000 0.192 197 E C 2.106 178.495 176.600 -0.352 0.000 0.984 197 E CA 1.434 57.710 56.400 -0.208 0.000 0.806 197 E CB -0.168 29.505 29.700 -0.045 0.000 0.750 197 E HN 0.339 nan 8.360 nan 0.000 0.458 198 K N -0.418 119.733 120.400 -0.415 0.000 2.076 198 K HA -0.098 4.238 4.320 0.026 0.000 0.204 198 K C 1.233 177.294 176.600 -0.897 0.000 1.051 198 K CA 1.555 57.414 56.287 -0.714 0.000 0.949 198 K CB -0.137 31.776 32.500 -0.979 0.000 0.726 198 K HN 0.276 nan 8.250 nan 0.000 0.443 199 Y N -2.170 117.809 120.300 -0.536 0.000 2.581 199 Y HA 0.313 4.879 4.550 0.026 0.000 0.271 199 Y C 1.182 176.619 175.900 -0.772 0.000 1.100 199 Y CA 0.035 57.701 58.100 -0.724 0.000 1.281 199 Y CB 1.037 38.846 38.460 -1.085 0.000 1.237 199 Y HN 0.154 nan 8.280 nan 0.000 0.514 200 G N 0.295 108.701 108.800 -0.657 0.000 2.141 200 G HA2 -0.243 3.732 3.960 0.026 0.000 0.195 200 G HA3 -0.243 3.732 3.960 0.026 0.000 0.195 200 G C -0.392 174.332 174.900 -0.293 0.000 1.012 200 G CA -0.697 44.067 45.100 -0.560 0.000 0.696 200 G HN 0.072 nan 8.290 nan 0.000 0.508 201 F N 0.833 120.752 119.950 -0.052 0.000 2.563 201 F HA 0.308 4.851 4.527 0.026 0.000 0.363 201 F C 1.558 177.260 175.800 -0.163 0.000 1.123 201 F CA -0.101 57.773 58.000 -0.210 0.000 1.307 201 F CB 0.567 39.202 39.000 -0.609 0.000 1.115 201 F HN 0.042 nan 8.300 nan 0.000 0.592 202 N N 0.889 119.557 118.700 -0.053 0.000 2.414 202 N HA 0.007 4.762 4.740 0.026 0.000 0.177 202 N C -0.529 174.785 175.510 -0.328 0.000 1.062 202 N CA 0.406 53.398 53.050 -0.096 0.000 0.890 202 N CB 0.367 38.851 38.487 -0.006 0.000 1.070 202 N HN 0.537 nan 8.380 nan 0.000 0.454 203 D N 0.113 120.224 120.400 -0.480 0.000 2.342 203 D HA 0.408 5.064 4.640 0.026 0.000 0.243 203 D C -0.801 174.921 176.300 -0.963 0.000 1.019 203 D CA -0.184 53.486 54.000 -0.551 0.000 0.864 203 D CB 1.778 42.414 40.800 -0.274 0.000 1.315 203 D HN -0.170 nan 8.370 nan 0.000 0.468 204 F N 0.436 120.193 119.950 -0.322 0.000 2.591 204 F HA 0.341 4.883 4.527 0.025 0.000 0.309 204 F C 0.164 175.736 175.800 -0.379 0.000 1.098 204 F CA -0.914 56.845 58.000 -0.401 0.000 0.937 204 F CB 2.396 41.163 39.000 -0.388 0.000 1.250 204 F HN -0.004 nan 8.300 nan 0.000 0.447 205 K N 2.835 123.111 120.400 -0.207 0.000 2.345 205 K HA 0.703 5.038 4.320 0.026 0.000 0.255 205 K C -1.961 174.501 176.600 -0.230 0.000 0.934 205 K CA -0.837 55.253 56.287 -0.328 0.000 0.801 205 K CB 1.889 34.006 32.500 -0.638 0.000 1.137 205 K HN 0.630 nan 8.250 nan 0.000 0.424 206 L N 3.885 124.985 121.223 -0.204 0.000 2.296 206 L HA 0.440 4.796 4.340 0.026 0.000 0.286 206 L C -0.792 175.951 176.870 -0.213 0.000 1.023 206 L CA -0.310 54.399 54.840 -0.218 0.000 0.812 206 L CB 1.191 43.122 42.059 -0.214 0.000 1.223 206 L HN 0.542 nan 8.230 nan 0.000 0.421 207 K N 3.468 123.664 120.400 -0.339 0.000 2.349 207 K HA 0.588 4.923 4.320 0.026 0.000 0.288 207 K C 0.198 176.779 176.600 -0.031 0.000 1.058 207 K CA 0.325 56.445 56.287 -0.279 0.000 0.953 207 K CB 0.635 32.686 32.500 -0.749 0.000 0.997 207 K HN 0.860 nan 8.250 nan 0.000 0.477 208 G N 1.485 110.316 108.800 0.051 0.000 2.671 208 G HA2 0.473 4.449 3.960 0.026 0.000 0.275 208 G HA3 0.473 4.449 3.960 0.026 0.000 0.275 208 G C 0.344 175.331 174.900 0.145 0.000 1.368 208 G CA -0.569 44.634 45.100 0.172 0.000 1.044 208 G HN 1.014 nan 8.290 nan 0.000 0.543 209 G N -2.578 106.301 108.800 0.132 0.000 2.143 209 G HA2 -0.201 3.774 3.960 0.026 0.000 0.248 209 G HA3 -0.201 3.774 3.960 0.026 0.000 0.248 209 G C 0.790 175.785 174.900 0.158 0.000 0.991 209 G CA 0.815 45.982 45.100 0.112 0.000 0.689 209 G HN 1.038 nan 8.290 nan 0.000 0.522 210 V N -0.349 119.656 119.914 0.152 0.000 2.490 210 V HA 0.391 4.526 4.120 0.026 0.000 0.238 210 V C 1.820 177.902 176.094 -0.019 0.000 1.056 210 V CA 1.587 63.923 62.300 0.060 0.000 1.075 210 V CB -0.235 31.606 31.823 0.030 0.000 0.746 210 V HN 0.357 nan 8.190 nan 0.000 0.479 211 L N -0.377 120.797 121.223 -0.082 0.000 2.492 211 L HA 0.729 5.085 4.340 0.026 0.000 0.263 211 L C 0.419 177.324 176.870 0.059 0.000 1.062 211 L CA -0.712 54.078 54.840 -0.084 0.000 0.817 211 L CB 0.507 42.426 42.059 -0.233 0.000 1.441 211 L HN 0.168 nan 8.230 nan 0.000 0.493 212 A N -0.029 122.814 122.820 0.038 0.000 2.488 212 A HA 0.360 4.695 4.320 0.026 0.000 0.249 212 A C 1.243 178.882 177.584 0.091 0.000 1.083 212 A CA 0.292 52.369 52.037 0.067 0.000 0.768 212 A CB 0.235 19.239 19.000 0.006 0.000 1.017 212 A HN 0.923 nan 8.150 nan 0.000 0.496 213 G N 1.072 109.944 108.800 0.120 0.000 2.547 213 G HA2 -0.276 3.700 3.960 0.026 0.000 0.221 213 G HA3 -0.276 3.700 3.960 0.026 0.000 0.221 213 G C 1.108 175.941 174.900 -0.112 0.000 1.140 213 G CA 1.236 46.340 45.100 0.006 0.000 0.760 213 G HN 0.850 nan 8.290 nan 0.000 0.583 214 E N 0.256 120.353 120.200 -0.172 0.000 2.118 214 E HA -0.165 4.200 4.350 0.026 0.000 0.195 214 E C 2.256 178.828 176.600 -0.047 0.000 0.992 214 E CA 1.297 57.607 56.400 -0.151 0.000 0.804 214 E CB -0.146 29.446 29.700 -0.180 0.000 0.741 214 E HN 0.735 nan 8.360 nan 0.000 0.458 215 E N 1.266 121.462 120.200 -0.006 0.000 2.046 215 E HA -0.156 4.209 4.350 0.026 0.000 0.190 215 E C 1.791 178.461 176.600 0.117 0.000 0.982 215 E CA 0.899 57.319 56.400 0.033 0.000 0.800 215 E CB 0.123 29.823 29.700 0.001 0.000 0.756 215 E HN 0.244 nan 8.360 nan 0.000 0.449 216 E N 0.341 120.648 120.200 0.179 0.000 2.267 216 E HA -0.216 4.149 4.350 0.026 0.000 0.197 216 E C 1.950 178.712 176.600 0.270 0.000 0.998 216 E CA 0.674 57.270 56.400 0.327 0.000 0.830 216 E CB -0.156 29.805 29.700 0.435 0.000 0.751 216 E HN 0.355 nan 8.360 nan 0.000 0.491 217 A N 1.926 124.869 122.820 0.206 0.000 1.930 217 A HA -0.190 4.146 4.320 0.026 0.000 0.217 217 A C 1.968 179.686 177.584 0.223 0.000 1.175 217 A CA 1.054 53.228 52.037 0.229 0.000 0.627 217 A CB -0.135 19.021 19.000 0.260 0.000 0.815 217 A HN 0.046 nan 8.150 nan 0.000 0.443 218 E N 0.770 121.088 120.200 0.196 0.000 2.204 218 E HA -0.113 4.252 4.350 0.026 0.000 0.195 218 E C 2.122 178.805 176.600 0.138 0.000 0.990 218 E CA 1.361 57.860 56.400 0.165 0.000 0.821 218 E CB -0.662 29.114 29.700 0.128 0.000 0.750 218 E HN 0.596 nan 8.360 nan 0.000 0.477 219 S N 0.816 116.613 115.700 0.162 0.000 2.406 219 S HA -0.034 4.451 4.470 0.026 0.000 0.228 219 S C 1.951 176.592 174.600 0.069 0.000 1.020 219 S CA 0.470 58.744 58.200 0.123 0.000 0.965 219 S CB 0.027 63.311 63.200 0.141 0.000 0.798 219 S HN 0.168 nan 8.310 nan 0.000 0.488 220 I N 1.352 121.972 120.570 0.082 0.000 2.286 220 I HA -0.057 4.128 4.170 0.026 0.000 0.245 220 I C 2.301 178.437 176.117 0.032 0.000 1.104 220 I CA 0.856 62.184 61.300 0.046 0.000 1.397 220 I CB -1.507 36.529 38.000 0.061 0.000 1.072 220 I HN 0.151 nan 8.210 nan 0.000 0.417 221 V N 1.756 121.694 119.914 0.039 0.000 2.255 221 V HA -0.304 3.831 4.120 0.026 0.000 0.247 221 V C 2.932 179.040 176.094 0.023 0.000 1.051 221 V CA 2.075 64.380 62.300 0.009 0.000 1.018 221 V CB -1.272 30.564 31.823 0.022 0.000 0.641 221 V HN 0.456 nan 8.190 nan 0.000 0.445 222 A N -0.260 122.586 122.820 0.042 0.000 1.884 222 A HA -0.253 4.082 4.320 0.026 0.000 0.219 222 A C 2.225 179.836 177.584 0.044 0.000 1.197 222 A CA 2.405 54.465 52.037 0.038 0.000 0.637 222 A CB -0.728 18.302 19.000 0.049 0.000 0.827 222 A HN 0.500 nan 8.150 nan 0.000 0.450 223 L N -0.996 120.260 121.223 0.056 0.000 2.093 223 L HA -0.134 4.221 4.340 0.026 0.000 0.208 223 L C 3.063 180.027 176.870 0.156 0.000 1.085 223 L CA 0.950 55.856 54.840 0.110 0.000 0.755 223 L CB -0.436 41.639 42.059 0.028 0.000 0.904 223 L HN 0.448 nan 8.230 nan 0.000 0.435 224 A N -0.411 122.456 122.820 0.078 0.000 1.877 224 A HA -0.266 4.069 4.320 0.026 0.000 0.216 224 A C 2.223 179.842 177.584 0.059 0.000 1.186 224 A CA 1.678 53.756 52.037 0.068 0.000 0.620 224 A CB -0.505 18.505 19.000 0.016 0.000 0.822 224 A HN 0.462 nan 8.150 nan 0.000 0.443 225 Q N -1.171 118.642 119.800 0.023 0.000 2.061 225 Q HA -0.240 4.116 4.340 0.026 0.000 0.204 225 Q C 2.351 178.323 176.000 -0.047 0.000 0.984 225 Q CA 1.856 57.652 55.803 -0.011 0.000 0.846 225 Q CB -0.241 28.485 28.738 -0.020 0.000 0.902 225 Q HN 0.589 nan 8.270 nan 0.000 0.421 226 R N 0.388 120.850 120.500 -0.063 0.000 2.105 226 R HA -0.100 4.255 4.340 0.026 0.000 0.239 226 R C -0.306 175.720 176.300 -0.458 0.000 1.135 226 R CA 1.277 57.213 56.100 -0.274 0.000 0.967 226 R CB 0.057 30.165 30.300 -0.319 0.000 0.861 226 R HN 0.110 nan 8.270 nan 0.000 0.442 227 F N 0.456 120.373 119.950 -0.055 0.000 2.564 227 F HA 0.390 4.932 4.527 0.026 0.000 0.361 227 F C -1.751 174.035 175.800 -0.024 0.000 1.161 227 F CA -2.582 55.390 58.000 -0.046 0.000 1.198 227 F CB 2.081 41.086 39.000 0.008 0.000 1.424 227 F HN -0.008 nan 8.300 nan 0.000 0.517 228 P HA -0.149 nan 4.420 nan 0.000 0.225 228 P C 1.159 178.492 177.300 0.055 0.000 1.156 228 P CA 1.146 64.277 63.100 0.053 0.000 0.787 228 P CB 0.387 32.092 31.700 0.009 0.000 0.802 229 Q N -0.704 119.139 119.800 0.071 0.000 2.360 229 Q HA 0.270 4.625 4.340 0.026 0.000 0.202 229 Q C 0.157 176.192 176.000 0.057 0.000 0.915 229 Q CA -0.264 55.572 55.803 0.055 0.000 0.943 229 Q CB 0.111 28.880 28.738 0.052 0.000 1.064 229 Q HN 0.100 nan 8.270 nan 0.000 0.511 230 A N 0.632 123.500 122.820 0.081 0.000 2.306 230 A HA 0.556 4.891 4.320 0.026 0.000 0.330 230 A C -0.703 176.880 177.584 -0.001 0.000 1.146 230 A CA -0.636 51.420 52.037 0.032 0.000 0.827 230 A CB 0.722 19.755 19.000 0.055 0.000 1.178 230 A HN 0.268 nan 8.150 nan 0.000 0.490 231 R N 0.689 121.157 120.500 -0.054 0.000 2.265 231 R HA 0.546 4.902 4.340 0.026 0.000 0.314 231 R C -1.173 175.049 176.300 -0.129 0.000 1.053 231 R CA 0.178 56.233 56.100 -0.074 0.000 0.931 231 R CB 0.605 30.872 30.300 -0.056 0.000 1.024 231 R HN 0.609 nan 8.270 nan 0.000 0.457 232 I N 0.927 121.408 120.570 -0.148 0.000 2.582 232 I HA 0.308 4.494 4.170 0.026 0.000 0.292 232 I C -0.000 175.930 176.117 -0.312 0.000 1.066 232 I CA -0.559 60.633 61.300 -0.180 0.000 1.053 232 I CB 2.499 40.456 38.000 -0.073 0.000 1.241 232 I HN 0.494 nan 8.210 nan 0.000 0.421 233 T N 5.249 119.580 114.554 -0.372 0.000 2.901 233 T HA 0.752 5.117 4.350 0.026 0.000 0.293 233 T C -1.751 172.816 174.700 -0.222 0.000 1.084 233 T CA -0.465 61.379 62.100 -0.426 0.000 1.008 233 T CB 1.653 70.005 68.868 -0.860 0.000 1.170 233 T HN 0.362 nan 8.240 nan 0.000 0.509 234 L N 2.978 124.121 121.223 -0.133 0.000 2.410 234 L HA 0.727 5.082 4.340 0.026 0.000 0.270 234 L C -1.573 175.256 176.870 -0.068 0.000 0.983 234 L CA -0.386 54.426 54.840 -0.046 0.000 0.822 234 L CB 1.995 44.110 42.059 0.093 0.000 1.285 234 L HN 0.626 nan 8.230 nan 0.000 0.409 235 D N 6.185 126.535 120.400 -0.084 0.000 2.408 235 D HA 0.480 5.136 4.640 0.026 0.000 0.261 235 D C -2.300 173.918 176.300 -0.136 0.000 1.190 235 D CA -1.828 52.113 54.000 -0.099 0.000 0.910 235 D CB 1.964 42.757 40.800 -0.013 0.000 1.097 235 D HN 0.322 nan 8.370 nan 0.000 0.522 236 P HA 0.160 nan 4.420 nan 0.000 0.257 236 P C -0.639 176.491 177.300 -0.283 0.000 1.325 236 P CA -0.093 62.759 63.100 -0.414 0.000 0.850 236 P CB -0.251 30.741 31.700 -1.181 0.000 1.324 237 N N 0.015 118.612 118.700 -0.171 0.000 2.727 237 N HA -0.176 4.580 4.740 0.026 0.000 0.249 237 N C 0.892 176.332 175.510 -0.116 0.000 1.048 237 N CA 0.993 53.999 53.050 -0.073 0.000 0.714 237 N CB -2.027 36.491 38.487 0.052 0.000 0.959 237 N HN 0.336 nan 8.380 nan 0.000 0.544 238 G N -1.601 107.059 108.800 -0.233 0.000 2.203 238 G HA2 -0.252 3.723 3.960 0.026 0.000 0.263 238 G HA3 -0.252 3.723 3.960 0.026 0.000 0.263 238 G C 1.202 176.008 174.900 -0.157 0.000 1.012 238 G CA 0.812 45.793 45.100 -0.198 0.000 0.749 238 G HN 0.982 nan 8.290 nan 0.000 0.512 239 A N -0.765 121.909 122.820 -0.243 0.000 1.902 239 A HA 0.207 4.542 4.320 0.026 0.000 0.217 239 A C 1.433 179.034 177.584 0.028 0.000 1.181 239 A CA 1.312 53.276 52.037 -0.122 0.000 0.623 239 A CB -0.260 18.651 19.000 -0.147 0.000 0.818 239 A HN 0.658 nan 8.150 nan 0.000 0.443 240 W N 0.750 122.050 121.300 0.000 0.000 2.126 240 W HA 0.441 5.115 4.660 0.024 0.000 0.346 240 W C 1.030 177.546 176.519 -0.004 0.000 1.279 240 W CA -0.629 56.715 57.345 -0.001 0.000 1.259 240 W CB -0.297 29.162 29.460 -0.002 0.000 1.133 240 W HN 0.343 nan 8.180 nan 0.000 0.592 241 S N 1.010 116.867 115.700 0.262 0.000 2.614 241 S HA 0.121 4.607 4.470 0.026 0.000 0.265 241 S C 0.840 175.539 174.600 0.166 0.000 1.303 241 S CA -0.562 57.732 58.200 0.156 0.000 1.000 241 S CB 1.050 64.314 63.200 0.105 0.000 0.935 241 S HN 0.433 nan 8.310 nan 0.000 0.551 242 L N 2.547 123.847 121.223 0.129 0.000 2.012 242 L HA -0.099 4.256 4.340 0.026 0.000 0.210 242 L C 1.978 178.939 176.870 0.151 0.000 1.073 242 L CA 2.064 56.992 54.840 0.146 0.000 0.748 242 L CB -1.484 40.637 42.059 0.103 0.000 0.891 242 L HN 0.886 nan 8.230 nan 0.000 0.431 243 N N -0.700 118.059 118.700 0.098 0.000 2.166 243 N HA -0.223 4.532 4.740 0.026 0.000 0.186 243 N C 1.644 177.189 175.510 0.058 0.000 1.019 243 N CA 1.269 54.361 53.050 0.070 0.000 0.856 243 N CB -0.136 38.375 38.487 0.039 0.000 0.993 243 N HN 0.678 nan 8.380 nan 0.000 0.426 244 E N 1.243 121.474 120.200 0.051 0.000 2.072 244 E HA -0.118 4.247 4.350 0.026 0.000 0.191 244 E C 1.988 178.556 176.600 -0.054 0.000 0.985 244 E CA 1.090 57.471 56.400 -0.033 0.000 0.801 244 E CB -0.186 29.466 29.700 -0.080 0.000 0.750 244 E HN 0.278 nan 8.360 nan 0.000 0.452 245 A N 1.650 124.559 122.820 0.149 0.000 1.933 245 A HA -0.087 4.249 4.320 0.026 0.000 0.218 245 A C 2.261 180.080 177.584 0.391 0.000 1.175 245 A CA 1.178 53.405 52.037 0.317 0.000 0.628 245 A CB -0.616 18.611 19.000 0.379 0.000 0.814 245 A HN 0.279 nan 8.150 nan 0.000 0.444 246 I N -0.434 120.340 120.570 0.339 0.000 2.179 246 I HA -0.285 3.901 4.170 0.026 0.000 0.242 246 I C 2.548 178.743 176.117 0.131 0.000 1.088 246 I CA 1.936 63.387 61.300 0.252 0.000 1.357 246 I CB -0.239 37.849 38.000 0.146 0.000 1.051 246 I HN 0.418 nan 8.210 nan 0.000 0.409 247 K N 1.588 122.025 120.400 0.062 0.000 2.020 247 K HA -0.214 4.121 4.320 0.026 0.000 0.212 247 K C 2.099 178.714 176.600 0.023 0.000 1.050 247 K CA 1.794 58.087 56.287 0.010 0.000 0.929 247 K CB -0.151 32.319 32.500 -0.050 0.000 0.714 247 K HN 0.265 nan 8.250 nan 0.000 0.443 248 I N 0.517 121.065 120.570 -0.035 0.000 2.315 248 I HA -0.149 4.037 4.170 0.026 0.000 0.248 248 I C 2.495 178.704 176.117 0.154 0.000 1.117 248 I CA 1.391 62.673 61.300 -0.030 0.000 1.404 248 I CB -0.683 37.100 38.000 -0.362 0.000 1.071 248 I HN 0.449 nan 8.210 nan 0.000 0.419 249 G N 0.717 109.656 108.800 0.233 0.000 2.403 249 G HA2 -0.183 3.792 3.960 0.026 0.000 0.216 249 G HA3 -0.183 3.792 3.960 0.026 0.000 0.216 249 G C 1.778 176.768 174.900 0.150 0.000 1.154 249 G CA 0.263 45.540 45.100 0.295 0.000 0.784 249 G HN 0.286 nan 8.290 nan 0.000 0.538 250 K N -0.737 119.731 120.400 0.113 0.000 2.057 250 K HA -0.077 4.258 4.320 0.026 0.000 0.207 250 K C 2.079 178.745 176.600 0.109 0.000 1.049 250 K CA 1.068 57.398 56.287 0.071 0.000 0.931 250 K CB -0.337 32.194 32.500 0.052 0.000 0.714 250 K HN 0.443 nan 8.250 nan 0.000 0.440 251 Y N 1.260 121.563 120.300 0.006 0.000 2.128 251 Y HA -0.196 4.369 4.550 0.025 0.000 0.284 251 Y C 1.531 177.441 175.900 0.016 0.000 1.154 251 Y CA 1.375 59.476 58.100 0.001 0.000 1.149 251 Y CB 0.064 38.515 38.460 -0.016 0.000 0.976 251 Y HN -0.040 nan 8.280 nan 0.000 0.505 252 L N 0.669 121.866 121.223 -0.043 0.000 2.612 252 L HA -0.022 4.334 4.340 0.026 0.000 0.230 252 L C 2.041 178.877 176.870 -0.057 0.000 1.140 252 L CA 0.143 54.917 54.840 -0.110 0.000 0.896 252 L CB -0.352 41.733 42.059 0.044 0.000 1.065 252 L HN 0.124 nan 8.230 nan 0.000 0.447 253 K N 1.860 122.240 120.400 -0.033 0.000 2.049 253 K HA -0.224 4.111 4.320 0.026 0.000 0.219 253 K C 1.853 178.437 176.600 -0.026 0.000 1.056 253 K CA 2.132 58.410 56.287 -0.014 0.000 0.946 253 K CB -0.845 31.645 32.500 -0.017 0.000 0.723 253 K HN 0.269 nan 8.250 nan 0.000 0.453 254 G N -1.677 107.088 108.800 -0.058 0.000 2.744 254 G HA2 -0.076 3.900 3.960 0.026 0.000 0.211 254 G HA3 -0.076 3.900 3.960 0.026 0.000 0.211 254 G C 1.105 175.976 174.900 -0.047 0.000 1.143 254 G CA 0.754 45.824 45.100 -0.049 0.000 0.788 254 G HN 0.385 nan 8.290 nan 0.000 0.534 255 S N -0.331 115.335 115.700 -0.058 0.000 2.506 255 S HA 0.265 4.750 4.470 0.026 0.000 0.230 255 S C 0.743 175.325 174.600 -0.029 0.000 1.066 255 S CA -0.354 57.819 58.200 -0.045 0.000 0.940 255 S CB 0.177 63.339 63.200 -0.062 0.000 0.818 255 S HN 0.158 nan 8.310 nan 0.000 0.518 256 L N 1.859 123.072 121.223 -0.017 0.000 2.331 256 L HA 0.393 4.749 4.340 0.026 0.000 0.278 256 L C 1.371 178.225 176.870 -0.027 0.000 1.106 256 L CA -0.489 54.333 54.840 -0.031 0.000 0.824 256 L CB 0.726 42.794 42.059 0.016 0.000 1.142 256 L HN 0.192 nan 8.230 nan 0.000 0.443 257 A N 4.158 126.923 122.820 -0.091 0.000 2.014 257 A HA 0.022 4.358 4.320 0.026 0.000 0.218 257 A C 0.322 177.972 177.584 0.109 0.000 1.163 257 A CA 1.257 53.282 52.037 -0.021 0.000 0.652 257 A CB -0.239 18.726 19.000 -0.059 0.000 0.808 257 A HN 0.788 nan 8.150 nan 0.000 0.449 258 Y N -5.684 114.638 120.300 0.036 0.000 2.774 258 Y HA 0.576 5.143 4.550 0.028 0.000 0.346 258 Y C -0.850 175.099 175.900 0.081 0.000 1.222 258 Y CA -1.295 56.842 58.100 0.062 0.000 1.088 258 Y CB 0.352 38.835 38.460 0.038 0.000 1.354 258 Y HN 0.256 nan 8.280 nan 0.000 0.455 259 A N 1.511 124.576 122.820 0.409 0.000 2.318 259 A HA 0.592 4.927 4.320 0.026 0.000 0.317 259 A C -1.105 176.644 177.584 0.275 0.000 1.159 259 A CA -0.616 51.587 52.037 0.278 0.000 0.799 259 A CB 1.296 20.480 19.000 0.307 0.000 1.194 259 A HN 0.745 nan 8.150 nan 0.000 0.479 260 E N 2.627 122.930 120.200 0.172 0.000 2.174 260 E HA 0.272 4.637 4.350 0.026 0.000 0.282 260 E C -0.784 175.786 176.600 -0.050 0.000 0.992 260 E CA -0.530 55.935 56.400 0.107 0.000 0.803 260 E CB 0.419 30.203 29.700 0.140 0.000 1.090 260 E HN 0.646 nan 8.360 nan 0.000 0.396 261 D N 5.079 125.436 120.400 -0.071 0.000 2.779 261 D HA -0.158 4.498 4.640 0.026 0.000 0.223 261 D C -1.776 174.356 176.300 -0.279 0.000 1.227 261 D CA 0.172 54.087 54.000 -0.141 0.000 0.653 261 D CB -0.386 40.363 40.800 -0.086 0.000 0.973 261 D HN 0.484 nan 8.370 nan 0.000 0.402 262 P HA -0.085 nan 4.420 nan 0.000 0.217 262 P C 0.936 178.034 177.300 -0.337 0.000 1.151 262 P CA 1.099 63.913 63.100 -0.477 0.000 0.828 262 P CB 0.197 31.479 31.700 -0.696 0.000 0.788 263 C N -4.348 114.790 119.300 -0.271 0.000 3.340 263 C HA 0.953 5.428 4.460 0.026 0.000 0.333 263 C C 0.274 175.218 174.990 -0.076 0.000 1.464 263 C CA -0.312 58.645 59.018 -0.103 0.000 1.337 263 C CB 1.543 29.282 27.740 -0.002 0.000 1.740 263 C HN 0.363 nan 8.230 nan 0.000 0.450 264 G N -0.674 108.120 108.800 -0.009 0.000 2.731 264 G HA2 0.811 4.786 3.960 0.026 0.000 0.309 264 G HA3 0.811 4.786 3.960 0.026 0.000 0.309 264 G C -0.471 174.458 174.900 0.049 0.000 1.273 264 G CA -0.123 44.983 45.100 0.011 0.000 0.798 264 G HN 1.904 nan 8.290 nan 0.000 0.509 265 A N -0.196 122.655 122.820 0.053 0.000 2.561 265 A HA 0.516 4.851 4.320 0.026 0.000 0.234 265 A C 0.437 178.070 177.584 0.082 0.000 1.055 265 A CA 1.437 53.520 52.037 0.076 0.000 0.756 265 A CB -0.367 18.664 19.000 0.051 0.000 0.986 265 A HN 1.339 nan 8.150 nan 0.000 0.505 266 E N 0.811 121.087 120.200 0.126 0.000 2.389 266 E HA 0.336 4.702 4.350 0.026 0.000 0.281 266 E C -0.565 176.158 176.600 0.205 0.000 1.072 266 E CA -0.639 55.837 56.400 0.127 0.000 0.845 266 E CB 0.131 29.897 29.700 0.110 0.000 1.239 266 E HN 0.628 nan 8.360 nan 0.000 0.434 267 Q N 0.332 120.216 119.800 0.140 0.000 2.461 267 Q HA -0.319 4.036 4.340 0.026 0.000 0.264 267 Q C 0.840 176.817 176.000 -0.038 0.000 1.085 267 Q CA 1.437 57.323 55.803 0.137 0.000 1.006 267 Q CB -1.847 27.069 28.738 0.298 0.000 1.437 267 Q HN 1.369 nan 8.270 nan 0.000 0.514 268 G N -1.684 107.057 108.800 -0.098 0.000 2.217 268 G HA2 -0.314 3.662 3.960 0.026 0.000 0.246 268 G HA3 -0.314 3.662 3.960 0.026 0.000 0.246 268 G C -0.083 174.586 174.900 -0.385 0.000 0.990 268 G CA 0.127 45.056 45.100 -0.285 0.000 0.627 268 G HN 0.298 nan 8.290 nan 0.000 0.522 269 F N 2.466 122.421 119.950 0.008 0.000 2.385 269 F HA 0.626 5.164 4.527 0.018 0.000 0.336 269 F C 1.265 177.070 175.800 0.009 0.000 1.100 269 F CA -0.187 57.819 58.000 0.010 0.000 1.116 269 F CB 1.462 40.476 39.000 0.022 0.000 1.166 269 F HN 0.250 nan 8.300 nan 0.000 0.511 270 S N 1.259 117.063 115.700 0.175 0.000 2.608 270 S HA 0.304 4.789 4.470 0.026 0.000 0.261 270 S C 1.371 176.041 174.600 0.115 0.000 1.314 270 S CA -0.317 57.944 58.200 0.101 0.000 0.992 270 S CB 1.118 64.351 63.200 0.055 0.000 0.935 270 S HN 0.867 nan 8.310 nan 0.000 0.564 271 G N 0.994 109.840 108.800 0.078 0.000 2.440 271 G HA2 -0.205 3.770 3.960 0.026 0.000 0.218 271 G HA3 -0.205 3.770 3.960 0.026 0.000 0.218 271 G C 1.550 176.498 174.900 0.080 0.000 1.154 271 G CA 0.594 45.734 45.100 0.068 0.000 0.767 271 G HN 0.801 nan 8.290 nan 0.000 0.552 272 R N 0.206 120.760 120.500 0.090 0.000 2.115 272 R HA 0.020 4.375 4.340 0.026 0.000 0.230 272 R C 2.526 178.891 176.300 0.108 0.000 1.111 272 R CA 1.310 57.472 56.100 0.105 0.000 0.976 272 R CB -0.169 30.205 30.300 0.123 0.000 0.870 272 R HN 0.463 nan 8.270 nan 0.000 0.445 273 E N -0.138 120.132 120.200 0.116 0.000 2.046 273 E HA -0.115 4.250 4.350 0.026 0.000 0.190 273 E C 1.981 178.629 176.600 0.080 0.000 0.982 273 E CA 1.155 57.627 56.400 0.120 0.000 0.800 273 E CB 0.150 29.973 29.700 0.206 0.000 0.756 273 E HN 0.064 nan 8.360 nan 0.000 0.449 274 V N 1.252 121.222 119.914 0.094 0.000 2.358 274 V HA -0.256 3.880 4.120 0.026 0.000 0.246 274 V C 2.317 178.477 176.094 0.110 0.000 1.047 274 V CA 1.364 63.706 62.300 0.070 0.000 1.035 274 V CB -0.348 31.527 31.823 0.087 0.000 0.658 274 V HN 0.347 nan 8.190 nan 0.000 0.452 275 M N -0.183 119.485 119.600 0.113 0.000 2.159 275 M HA -0.149 4.346 4.480 0.026 0.000 0.263 275 M C 2.417 178.848 176.300 0.217 0.000 1.063 275 M CA 2.081 57.477 55.300 0.160 0.000 1.110 275 M CB -0.985 31.678 32.600 0.106 0.000 1.374 275 M HN 0.443 nan 8.290 nan 0.000 0.411 276 A N 0.342 123.247 122.820 0.141 0.000 1.933 276 A HA -0.172 4.163 4.320 0.026 0.000 0.218 276 A C 1.933 179.572 177.584 0.091 0.000 1.175 276 A CA 1.596 53.700 52.037 0.113 0.000 0.628 276 A CB -0.637 18.414 19.000 0.085 0.000 0.814 276 A HN 0.593 nan 8.150 nan 0.000 0.444 277 E N -1.458 118.790 120.200 0.080 0.000 2.208 277 E HA -0.125 4.241 4.350 0.026 0.000 0.193 277 E C 1.698 178.346 176.600 0.080 0.000 0.988 277 E CA 1.054 57.479 56.400 0.042 0.000 0.828 277 E CB -0.244 29.450 29.700 -0.010 0.000 0.763 277 E HN 0.791 nan 8.360 nan 0.000 0.478 278 F N 1.941 121.903 119.950 0.021 0.000 2.084 278 F HA -0.103 4.436 4.527 0.021 0.000 0.296 278 F C 2.481 178.310 175.800 0.048 0.000 1.111 278 F CA 1.311 59.338 58.000 0.045 0.000 1.224 278 F CB 0.019 39.061 39.000 0.070 0.000 0.991 278 F HN -0.238 nan 8.300 nan 0.000 0.471 279 R N 0.375 120.858 120.500 -0.029 0.000 2.097 279 R HA -0.260 4.095 4.340 0.026 0.000 0.236 279 R C 2.607 178.810 176.300 -0.161 0.000 1.135 279 R CA 2.219 58.251 56.100 -0.113 0.000 0.934 279 R CB -0.494 29.851 30.300 0.076 0.000 0.846 279 R HN 0.318 nan 8.270 nan 0.000 0.431 280 R N -0.172 120.282 120.500 -0.077 0.000 2.105 280 R HA -0.128 4.228 4.340 0.026 0.000 0.239 280 R C 1.981 178.220 176.300 -0.101 0.000 1.135 280 R CA 1.687 57.748 56.100 -0.065 0.000 0.967 280 R CB -0.272 30.010 30.300 -0.030 0.000 0.861 280 R HN 0.313 nan 8.270 nan 0.000 0.442 281 A N -0.360 122.378 122.820 -0.136 0.000 2.014 281 A HA -0.100 4.236 4.320 0.026 0.000 0.218 281 A C 2.074 179.550 177.584 -0.181 0.000 1.163 281 A CA 1.719 53.675 52.037 -0.134 0.000 0.652 281 A CB -0.415 18.524 19.000 -0.103 0.000 0.808 281 A HN 0.648 nan 8.150 nan 0.000 0.449 282 T N -6.064 108.300 114.554 -0.315 0.000 3.018 282 T HA 0.418 4.783 4.350 0.026 0.000 0.246 282 T C 1.582 176.165 174.700 -0.195 0.000 1.026 282 T CA 1.179 63.094 62.100 -0.308 0.000 1.081 282 T CB 0.191 68.708 68.868 -0.585 0.000 0.970 282 T HN 1.623 nan 8.240 nan 0.000 0.475 283 G N 1.387 110.078 108.800 -0.182 0.000 2.199 283 G HA2 -0.200 3.775 3.960 0.026 0.000 0.254 283 G HA3 -0.200 3.775 3.960 0.026 0.000 0.254 283 G C -0.045 174.822 174.900 -0.056 0.000 0.982 283 G CA 0.162 45.209 45.100 -0.089 0.000 0.632 283 G HN 0.653 nan 8.290 nan 0.000 0.529 284 L N 2.833 124.001 121.223 -0.093 0.000 2.367 284 L HA 0.377 4.732 4.340 0.026 0.000 0.275 284 L C -1.504 175.421 176.870 0.092 0.000 1.129 284 L CA -1.860 52.992 54.840 0.020 0.000 0.839 284 L CB 0.943 43.041 42.059 0.064 0.000 1.133 284 L HN -0.038 nan 8.230 nan 0.000 0.453 285 P HA 0.100 nan 4.420 nan 0.000 0.271 285 P C -0.701 176.740 177.300 0.235 0.000 1.216 285 P CA -0.306 62.883 63.100 0.149 0.000 0.776 285 P CB 0.762 32.541 31.700 0.131 0.000 0.881 286 T N -0.511 114.156 114.554 0.189 0.000 2.932 286 T HA 0.820 5.185 4.350 0.026 0.000 0.289 286 T C -0.514 174.204 174.700 0.029 0.000 1.039 286 T CA -0.853 61.368 62.100 0.203 0.000 1.024 286 T CB 1.708 70.726 68.868 0.250 0.000 1.090 286 T HN 0.441 nan 8.240 nan 0.000 0.496 287 A N 0.862 123.691 122.820 0.014 0.000 2.386 287 A HA 0.934 5.269 4.320 0.026 0.000 0.308 287 A C -0.107 177.467 177.584 -0.018 0.000 1.128 287 A CA -0.914 51.056 52.037 -0.111 0.000 0.789 287 A CB 1.877 20.725 19.000 -0.254 0.000 1.325 287 A HN 1.127 nan 8.150 nan 0.000 0.437 288 T N 0.154 114.690 114.554 -0.029 0.000 2.942 288 T HA 0.455 4.820 4.350 0.026 0.000 0.327 288 T C -1.177 173.542 174.700 0.032 0.000 1.360 288 T CA -0.147 61.959 62.100 0.010 0.000 1.055 288 T CB 0.887 69.772 68.868 0.028 0.000 1.261 288 T HN 1.039 nan 8.240 nan 0.000 0.485 289 N N 3.477 122.197 118.700 0.033 0.000 2.390 289 N HA 0.191 4.946 4.740 0.026 0.000 0.259 289 N C 0.177 175.661 175.510 -0.044 0.000 1.395 289 N CA -0.303 52.768 53.050 0.035 0.000 0.852 289 N CB 0.428 38.858 38.487 -0.096 0.000 1.371 289 N HN 0.575 nan 8.380 nan 0.000 0.491 290 M N -0.107 119.487 119.600 -0.009 0.000 2.060 290 M HA 0.314 4.809 4.480 0.026 0.000 0.273 290 M C 1.424 177.723 176.300 -0.002 0.000 1.139 290 M CA 0.270 55.547 55.300 -0.039 0.000 1.091 290 M CB 0.580 33.156 32.600 -0.040 0.000 1.860 290 M HN 0.136 nan 8.290 nan 0.000 0.638 291 I N -2.158 118.435 120.570 0.039 0.000 4.057 291 I HA 0.517 4.703 4.170 0.026 0.000 0.334 291 I C 0.594 176.773 176.117 0.104 0.000 1.308 291 I CA -0.103 61.233 61.300 0.061 0.000 1.125 291 I CB 0.518 38.554 38.000 0.061 0.000 1.034 291 I HN 0.032 nan 8.210 nan 0.000 0.401 292 A N 1.463 124.366 122.820 0.138 0.000 3.317 292 A HA 0.429 4.764 4.320 0.026 0.000 0.307 292 A C 0.789 178.585 177.584 0.352 0.000 1.003 292 A CA 0.053 52.216 52.037 0.210 0.000 0.882 292 A CB -0.642 18.470 19.000 0.185 0.000 1.136 292 A HN 0.372 nan 8.150 nan 0.000 0.488 293 T N -2.798 111.893 114.554 0.228 0.000 3.060 293 T HA 0.316 4.681 4.350 0.026 0.000 0.249 293 T C 0.229 174.740 174.700 -0.315 0.000 1.079 293 T CA 0.752 62.970 62.100 0.197 0.000 1.013 293 T CB -0.412 68.433 68.868 -0.038 0.000 0.975 293 T HN 0.628 nan 8.240 nan 0.000 0.518 294 D N -1.892 118.357 120.400 -0.252 0.000 2.643 294 D HA 0.267 4.923 4.640 0.026 0.000 0.283 294 D C 0.008 176.288 176.300 -0.034 0.000 1.242 294 D CA -1.206 52.434 54.000 -0.601 0.000 0.863 294 D CB -0.064 40.542 40.800 -0.324 0.000 1.382 294 D HN 0.044 nan 8.370 nan 0.000 0.444 295 W N -0.328 121.045 121.300 0.121 0.000 2.374 295 W HA 0.003 4.673 4.660 0.015 0.000 0.288 295 W C 2.501 179.100 176.519 0.133 0.000 1.218 295 W CA 0.714 58.200 57.345 0.234 0.000 1.245 295 W CB 0.021 29.593 29.460 0.187 0.000 1.126 295 W HN 0.423 nan 8.180 nan 0.000 0.545 296 R N 0.743 121.422 120.500 0.298 0.000 2.092 296 R HA -0.167 4.188 4.340 0.026 0.000 0.231 296 R C 1.967 178.374 176.300 0.179 0.000 1.119 296 R CA 1.665 57.875 56.100 0.184 0.000 0.970 296 R CB -0.353 30.035 30.300 0.147 0.000 0.864 296 R HN 0.238 nan 8.270 nan 0.000 0.440 297 Q N -0.283 119.636 119.800 0.199 0.000 2.083 297 Q HA -0.151 4.205 4.340 0.026 0.000 0.198 297 Q C 2.060 178.196 176.000 0.226 0.000 0.969 297 Q CA 1.453 57.384 55.803 0.215 0.000 0.838 297 Q CB -0.064 28.769 28.738 0.159 0.000 0.900 297 Q HN 0.232 nan 8.270 nan 0.000 0.436 298 M N 0.574 120.334 119.600 0.266 0.000 2.082 298 M HA -0.151 4.344 4.480 0.026 0.000 0.258 298 M C 1.894 178.335 176.300 0.234 0.000 1.069 298 M CA 2.107 57.577 55.300 0.283 0.000 1.102 298 M CB -1.096 31.757 32.600 0.422 0.000 1.336 298 M HN 0.241 nan 8.290 nan 0.000 0.404 299 G N -0.689 108.220 108.800 0.181 0.000 2.586 299 G HA2 -0.295 3.680 3.960 0.026 0.000 0.218 299 G HA3 -0.295 3.680 3.960 0.026 0.000 0.218 299 G C 1.496 176.370 174.900 -0.042 0.000 1.216 299 G CA 1.425 46.534 45.100 0.014 0.000 0.786 299 G HN 0.610 nan 8.290 nan 0.000 0.583 300 H N 0.352 119.506 119.070 0.140 0.000 2.387 300 H HA -0.055 4.506 4.556 0.008 0.000 0.299 300 H C 2.941 178.335 175.328 0.110 0.000 1.099 300 H CA 1.689 57.803 56.048 0.111 0.000 1.315 300 H CB -0.748 29.073 29.762 0.098 0.000 1.380 300 H HN 0.285 nan 8.280 nan 0.000 0.513 301 T N 1.612 116.298 114.554 0.220 0.000 2.746 301 T HA -0.083 4.282 4.350 0.026 0.000 0.267 301 T C 2.472 177.259 174.700 0.145 0.000 1.039 301 T CA 0.745 62.948 62.100 0.173 0.000 1.142 301 T CB -0.313 68.652 68.868 0.162 0.000 0.866 301 T HN 0.194 nan 8.240 nan 0.000 0.444 302 L N 0.863 122.174 121.223 0.146 0.000 2.042 302 L HA -0.122 4.233 4.340 0.026 0.000 0.210 302 L C 2.869 179.788 176.870 0.081 0.000 1.076 302 L CA 1.104 56.016 54.840 0.120 0.000 0.749 302 L CB -0.693 41.446 42.059 0.133 0.000 0.893 302 L HN 0.243 nan 8.230 nan 0.000 0.432 303 S N 0.089 115.846 115.700 0.093 0.000 2.368 303 S HA -0.106 4.379 4.470 0.026 0.000 0.225 303 S C 1.885 176.537 174.600 0.087 0.000 1.030 303 S CA 1.231 59.482 58.200 0.085 0.000 0.999 303 S CB -0.224 63.048 63.200 0.120 0.000 0.844 303 S HN 0.308 nan 8.310 nan 0.000 0.459 304 L N 0.648 121.936 121.223 0.109 0.000 2.509 304 L HA 0.155 4.511 4.340 0.026 0.000 0.222 304 L C 0.261 177.179 176.870 0.079 0.000 1.123 304 L CA 0.191 55.088 54.840 0.094 0.000 0.856 304 L CB -0.389 41.737 42.059 0.111 0.000 0.985 304 L HN 0.252 nan 8.230 nan 0.000 0.456 305 Q N -0.159 119.690 119.800 0.082 0.000 2.459 305 Q HA -0.199 4.156 4.340 0.026 0.000 0.322 305 Q C 0.982 177.033 176.000 0.084 0.000 1.427 305 Q CA 0.378 56.226 55.803 0.075 0.000 0.861 305 Q CB -1.510 27.260 28.738 0.053 0.000 1.137 305 Q HN 0.404 nan 8.270 nan 0.000 0.394 306 S N -1.260 114.500 115.700 0.099 0.000 2.446 306 S HA 0.101 4.587 4.470 0.026 0.000 0.225 306 S C 0.741 175.407 174.600 0.110 0.000 1.016 306 S CA 0.527 58.792 58.200 0.108 0.000 0.943 306 S CB 0.731 63.998 63.200 0.112 0.000 0.786 306 S HN 0.311 nan 8.310 nan 0.000 0.508 307 V N 1.954 121.922 119.914 0.091 0.000 2.709 307 V HA 0.308 4.444 4.120 0.026 0.000 0.308 307 V C -0.510 175.615 176.094 0.051 0.000 1.062 307 V CA -0.651 61.690 62.300 0.068 0.000 0.901 307 V CB 2.110 33.967 31.823 0.055 0.000 1.003 307 V HN 0.103 nan 8.190 nan 0.000 0.425 308 D N 2.771 123.187 120.400 0.026 0.000 2.277 308 D HA 0.251 4.907 4.640 0.026 0.000 0.209 308 D C 0.059 176.337 176.300 -0.036 0.000 0.970 308 D CA 0.785 54.791 54.000 0.011 0.000 0.874 308 D CB 0.497 41.303 40.800 0.009 0.000 0.982 308 D HN 0.472 nan 8.370 nan 0.000 0.504 309 I N 1.518 122.024 120.570 -0.107 0.000 2.466 309 I HA 0.271 4.457 4.170 0.026 0.000 0.279 309 I C -2.587 173.427 176.117 -0.172 0.000 1.033 309 I CA -2.150 59.035 61.300 -0.192 0.000 1.123 309 I CB 2.081 39.822 38.000 -0.432 0.000 1.237 309 I HN -0.312 nan 8.210 nan 0.000 0.460 310 P HA 0.300 nan 4.420 nan 0.000 0.292 310 P C -0.758 176.392 177.300 -0.250 0.000 1.326 310 P CA -0.273 62.748 63.100 -0.132 0.000 0.787 310 P CB 0.592 32.227 31.700 -0.109 0.000 0.903 311 L N 2.789 123.892 121.223 -0.200 0.000 2.278 311 L HA 0.558 4.914 4.340 0.026 0.000 0.287 311 L C 0.776 177.517 176.870 -0.216 0.000 1.072 311 L CA -0.476 54.203 54.840 -0.269 0.000 0.819 311 L CB 0.644 42.643 42.059 -0.100 0.000 1.176 311 L HN 0.313 nan 8.230 nan 0.000 0.435 312 A N 2.470 125.012 122.820 -0.464 0.000 2.644 312 A HA 0.233 4.569 4.320 0.026 0.000 0.343 312 A C -0.378 176.989 177.584 -0.363 0.000 1.324 312 A CA -0.598 51.098 52.037 -0.568 0.000 0.846 312 A CB 0.062 18.461 19.000 -1.002 0.000 1.128 312 A HN 0.655 nan 8.150 nan 0.000 0.484 313 D N 3.870 124.078 120.400 -0.320 0.000 2.472 313 D HA 0.069 4.725 4.640 0.026 0.000 0.248 313 D C -1.195 174.976 176.300 -0.214 0.000 1.174 313 D CA -1.456 52.411 54.000 -0.222 0.000 0.883 313 D CB 1.229 41.955 40.800 -0.123 0.000 1.149 313 D HN 0.241 nan 8.370 nan 0.000 0.488 314 P HA -0.143 nan 4.420 nan 0.000 0.220 314 P C 0.795 178.092 177.300 -0.004 0.000 1.148 314 P CA 1.245 64.342 63.100 -0.006 0.000 0.803 314 P CB 0.081 31.765 31.700 -0.026 0.000 0.782 315 H N -0.494 118.666 119.070 0.151 0.000 2.387 315 H HA -0.114 4.458 4.556 0.025 0.000 0.299 315 H C 1.464 177.013 175.328 0.369 0.000 1.099 315 H CA 1.799 58.017 56.048 0.284 0.000 1.315 315 H CB -0.779 29.185 29.762 0.337 0.000 1.380 315 H HN 0.308 nan 8.280 nan 0.000 0.513 316 F N -4.434 115.734 119.950 0.364 0.000 2.653 316 F HA 0.277 4.817 4.527 0.023 0.000 0.304 316 F C 0.618 176.343 175.800 -0.125 0.000 1.092 316 F CA -0.685 57.352 58.000 0.062 0.000 1.279 316 F CB -0.124 38.878 39.000 0.004 0.000 1.044 316 F HN -0.024 nan 8.300 nan 0.000 0.564 317 W N 1.990 123.192 121.300 -0.163 0.000 2.741 317 W HA 0.286 4.958 4.660 0.020 0.000 0.317 317 W C 0.198 176.708 176.519 -0.015 0.000 1.029 317 W CA 1.073 58.346 57.345 -0.120 0.000 1.511 317 W CB 0.376 29.695 29.460 -0.234 0.000 1.025 317 W HN 0.223 nan 8.180 nan 0.000 0.554 318 T N -2.978 111.688 114.554 0.187 0.000 0.541 318 T HA -0.299 4.066 4.350 0.026 0.000 0.774 318 T C 0.445 175.235 174.700 0.151 0.000 0.992 318 T CA 0.485 62.681 62.100 0.159 0.000 4.077 318 T CB -0.860 68.107 68.868 0.165 0.000 2.303 318 T HN 0.097 nan 8.240 nan 0.000 0.398 319 M N 1.142 120.808 119.600 0.111 0.000 2.077 319 M HA -0.095 4.400 4.480 0.026 0.000 0.261 319 M C 2.761 179.125 176.300 0.106 0.000 1.070 319 M CA 2.398 57.752 55.300 0.091 0.000 1.125 319 M CB -0.529 32.109 32.600 0.064 0.000 1.339 319 M HN 0.805 nan 8.290 nan 0.000 0.409 320 Q N -0.013 119.863 119.800 0.126 0.000 2.170 320 Q HA -0.111 4.244 4.340 0.026 0.000 0.203 320 Q C 2.148 178.244 176.000 0.160 0.000 0.976 320 Q CA 1.486 57.366 55.803 0.128 0.000 0.858 320 Q CB -0.353 28.472 28.738 0.144 0.000 0.907 320 Q HN 0.686 nan 8.270 nan 0.000 0.433 321 G N -0.555 108.379 108.800 0.223 0.000 2.403 321 G HA2 -0.239 3.736 3.960 0.026 0.000 0.216 321 G HA3 -0.239 3.736 3.960 0.026 0.000 0.216 321 G C 1.436 176.471 174.900 0.225 0.000 1.154 321 G CA 0.781 46.087 45.100 0.343 0.000 0.784 321 G HN 0.306 nan 8.290 nan 0.000 0.538 322 S N -0.329 115.455 115.700 0.139 0.000 2.368 322 S HA -0.100 4.386 4.470 0.026 0.000 0.225 322 S C 2.517 177.059 174.600 -0.096 0.000 1.030 322 S CA 1.347 59.563 58.200 0.027 0.000 0.999 322 S CB -0.228 63.065 63.200 0.155 0.000 0.844 322 S HN 0.124 nan 8.310 nan 0.000 0.459 323 V N 2.112 121.962 119.914 -0.105 0.000 2.490 323 V HA -0.111 4.025 4.120 0.026 0.000 0.250 323 V C 2.623 178.609 176.094 -0.180 0.000 1.061 323 V CA 1.610 63.768 62.300 -0.238 0.000 1.064 323 V CB -0.667 31.070 31.823 -0.142 0.000 0.670 323 V HN 0.408 nan 8.190 nan 0.000 0.461 324 R N -0.250 120.245 120.500 -0.007 0.000 2.075 324 R HA -0.101 4.255 4.340 0.026 0.000 0.232 324 R C 2.255 178.617 176.300 0.103 0.000 1.126 324 R CA 1.443 57.606 56.100 0.104 0.000 0.963 324 R CB -0.485 30.013 30.300 0.330 0.000 0.858 324 R HN 0.451 nan 8.270 nan 0.000 0.435 325 V N 0.939 120.846 119.914 -0.012 0.000 2.490 325 V HA -0.220 3.916 4.120 0.026 0.000 0.250 325 V C 2.439 178.441 176.094 -0.153 0.000 1.061 325 V CA 1.857 64.064 62.300 -0.157 0.000 1.064 325 V CB -0.713 30.793 31.823 -0.528 0.000 0.670 325 V HN 0.362 nan 8.190 nan 0.000 0.461 326 A N -0.591 121.993 122.820 -0.394 0.000 1.855 326 A HA -0.241 4.095 4.320 0.026 0.000 0.215 326 A C 2.215 179.617 177.584 -0.302 0.000 1.191 326 A CA 1.697 53.348 52.037 -0.643 0.000 0.613 326 A CB -0.492 17.661 19.000 -1.411 0.000 0.829 326 A HN 0.564 nan 8.150 nan 0.000 0.442 327 Q N -1.174 118.476 119.800 -0.250 0.000 2.077 327 Q HA -0.241 4.115 4.340 0.026 0.000 0.206 327 Q C 2.232 178.144 176.000 -0.147 0.000 0.989 327 Q CA 1.867 57.587 55.803 -0.139 0.000 0.853 327 Q CB -0.318 28.348 28.738 -0.119 0.000 0.907 327 Q HN 0.770 nan 8.270 nan 0.000 0.418 328 M N 0.008 119.495 119.600 -0.189 0.000 2.080 328 M HA -0.237 4.259 4.480 0.026 0.000 0.260 328 M C 2.112 178.218 176.300 -0.324 0.000 1.068 328 M CA 1.556 56.646 55.300 -0.351 0.000 1.109 328 M CB -0.214 32.253 32.600 -0.221 0.000 1.342 328 M HN 0.389 nan 8.290 nan 0.000 0.405 329 C N -0.266 118.968 119.300 -0.110 0.000 2.413 329 C HA -0.183 4.292 4.460 0.026 0.000 0.276 329 C C 2.627 177.645 174.990 0.046 0.000 1.248 329 C CA 1.480 60.503 59.018 0.008 0.000 1.742 329 C CB -1.681 26.113 27.740 0.090 0.000 2.017 329 C HN 0.689 nan 8.230 nan 0.000 0.481 330 H N 1.413 120.434 119.070 -0.082 0.000 2.267 330 H HA -0.134 4.439 4.556 0.027 0.000 0.297 330 H C 1.965 177.273 175.328 -0.033 0.000 1.080 330 H CA 2.283 58.299 56.048 -0.053 0.000 1.278 330 H CB -0.517 29.192 29.762 -0.087 0.000 1.365 330 H HN 0.516 nan 8.280 nan 0.000 0.489 331 E N -1.004 119.059 120.200 -0.230 0.000 2.171 331 E HA -0.168 4.198 4.350 0.026 0.000 0.197 331 E C 0.997 177.628 176.600 0.052 0.000 0.997 331 E CA 1.147 57.406 56.400 -0.235 0.000 0.810 331 E CB -0.054 29.492 29.700 -0.256 0.000 0.738 331 E HN 0.449 nan 8.360 nan 0.000 0.467 332 F N -1.148 118.773 119.950 -0.047 0.000 2.678 332 F HA 0.347 4.906 4.527 0.054 0.000 0.305 332 F C 1.460 177.250 175.800 -0.015 0.000 1.090 332 F CA 0.222 58.210 58.000 -0.020 0.000 1.272 332 F CB 0.576 39.585 39.000 0.015 0.000 1.060 332 F HN 0.026 nan 8.300 nan 0.000 0.576 333 G N 0.979 109.860 108.800 0.136 0.000 2.136 333 G HA2 -0.264 3.711 3.960 0.026 0.000 0.242 333 G HA3 -0.264 3.711 3.960 0.026 0.000 0.242 333 G C 0.210 175.173 174.900 0.104 0.000 0.989 333 G CA 0.203 45.360 45.100 0.094 0.000 0.682 333 G HN 0.290 nan 8.290 nan 0.000 0.522 334 L N -0.568 120.727 121.223 0.119 0.000 2.544 334 L HA 0.789 5.144 4.340 0.026 0.000 0.256 334 L C 0.561 177.482 176.870 0.087 0.000 1.097 334 L CA -0.756 54.142 54.840 0.097 0.000 0.812 334 L CB 1.406 43.529 42.059 0.106 0.000 1.440 334 L HN 0.097 nan 8.230 nan 0.000 0.496 335 T N -0.758 113.832 114.554 0.059 0.000 2.847 335 T HA 0.216 4.582 4.350 0.026 0.000 0.291 335 T C -1.222 173.514 174.700 0.060 0.000 0.998 335 T CA -0.324 61.812 62.100 0.060 0.000 0.967 335 T CB 0.870 69.742 68.868 0.007 0.000 0.954 335 T HN 0.413 nan 8.240 nan 0.000 0.441 336 W N 3.279 124.522 121.300 -0.096 0.000 2.315 336 W HA 0.629 5.301 4.660 0.021 0.000 0.316 336 W C 0.263 176.705 176.519 -0.129 0.000 1.211 336 W CA 0.181 57.447 57.345 -0.132 0.000 1.201 336 W CB 0.731 30.113 29.460 -0.130 0.000 1.184 336 W HN 0.836 nan 8.180 nan 0.000 0.544 337 G N 2.114 110.388 108.800 -0.876 0.000 2.949 337 G HA2 0.584 4.559 3.960 0.026 0.000 0.285 337 G HA3 0.584 4.559 3.960 0.026 0.000 0.285 337 G C -1.690 172.337 174.900 -1.456 0.000 1.395 337 G CA -0.802 43.711 45.100 -0.977 0.000 0.901 337 G HN 0.434 nan 8.290 nan 0.000 0.519 338 S N -1.249 113.893 115.700 -0.930 0.000 2.526 338 S HA 0.542 5.027 4.470 0.026 0.000 0.293 338 S C -1.014 173.385 174.600 -0.335 0.000 1.092 338 S CA -0.736 57.061 58.200 -0.671 0.000 0.980 338 S CB 1.158 63.995 63.200 -0.605 0.000 1.048 338 S HN 0.743 nan 8.310 nan 0.000 0.483 339 H N 1.744 120.682 119.070 -0.221 0.000 2.525 339 H HA 0.741 5.313 4.556 0.027 0.000 0.340 339 H C -0.810 174.564 175.328 0.077 0.000 1.168 339 H CA -0.184 55.865 56.048 0.003 0.000 1.247 339 H CB 1.750 31.625 29.762 0.187 0.000 1.568 339 H HN 0.530 nan 8.280 nan 0.000 0.536 340 S N 2.029 117.219 115.700 -0.849 0.000 2.627 340 S HA 0.476 4.961 4.470 0.026 0.000 0.283 340 S C -1.267 173.224 174.600 -0.182 0.000 1.127 340 S CA -0.822 57.208 58.200 -0.283 0.000 0.863 340 S CB 1.355 64.668 63.200 0.189 0.000 1.121 340 S HN 0.824 nan 8.310 nan 0.000 0.479 341 N N 1.251 119.890 118.700 -0.101 0.000 2.416 341 N HA 0.342 5.097 4.740 0.026 0.000 0.276 341 N C -1.679 173.428 175.510 -0.671 0.000 1.261 341 N CA -0.697 52.017 53.050 -0.560 0.000 0.790 341 N CB 1.094 39.464 38.487 -0.196 0.000 1.554 341 N HN 0.654 nan 8.380 nan 0.000 0.481 342 N N 0.531 118.629 118.700 -1.003 0.000 2.293 342 N HA 0.003 4.759 4.740 0.026 0.000 0.253 342 N C -0.497 174.773 175.510 -0.399 0.000 1.248 342 N CA 1.022 53.651 53.050 -0.703 0.000 0.845 342 N CB 0.057 37.942 38.487 -1.004 0.000 1.073 342 N HN 0.576 nan 8.380 nan 0.000 0.464 343 H N -1.328 117.562 119.070 -0.299 0.000 2.948 343 H HA 0.538 5.110 4.556 0.026 0.000 0.315 343 H C -1.340 174.055 175.328 0.111 0.000 1.360 343 H CA -1.003 55.044 56.048 -0.001 0.000 1.125 343 H CB 0.363 30.201 29.762 0.125 0.000 1.844 343 H HN 0.281 nan 8.280 nan 0.000 0.529 344 F N 0.158 120.384 119.950 0.460 0.000 2.355 344 F HA 0.174 4.716 4.527 0.026 0.000 0.340 344 F C 1.509 177.319 175.800 0.017 0.000 1.067 344 F CA -0.192 58.035 58.000 0.380 0.000 1.116 344 F CB 0.568 39.746 39.000 0.297 0.000 1.582 344 F HN 0.806 nan 8.300 nan 0.000 0.512 345 D N -0.215 120.195 120.400 0.016 0.000 2.312 345 D HA -0.112 4.544 4.640 0.026 0.000 0.211 345 D C 1.815 177.900 176.300 -0.357 0.000 0.964 345 D CA 1.282 55.013 54.000 -0.448 0.000 0.877 345 D CB -0.447 40.149 40.800 -0.340 0.000 0.924 345 D HN 0.423 nan 8.370 nan 0.000 0.515 346 I N 0.629 121.130 120.570 -0.116 0.000 2.233 346 I HA -0.191 3.994 4.170 0.026 0.000 0.243 346 I C 2.188 178.212 176.117 -0.156 0.000 1.093 346 I CA 0.810 62.030 61.300 -0.135 0.000 1.380 346 I CB -0.386 37.596 38.000 -0.029 0.000 1.067 346 I HN -0.074 nan 8.210 nan 0.000 0.413 347 S N 1.104 116.787 115.700 -0.029 0.000 2.419 347 S HA -0.140 4.345 4.470 0.026 0.000 0.233 347 S C 1.921 176.157 174.600 -0.607 0.000 1.016 347 S CA 1.021 59.214 58.200 -0.011 0.000 0.974 347 S CB -0.359 62.941 63.200 0.168 0.000 0.786 347 S HN 0.305 nan 8.310 nan 0.000 0.492 348 L N 1.955 122.749 121.223 -0.714 0.000 2.012 348 L HA -0.072 4.283 4.340 0.026 0.000 0.210 348 L C 2.314 178.567 176.870 -1.029 0.000 1.073 348 L CA 1.999 56.137 54.840 -1.169 0.000 0.748 348 L CB -0.875 40.673 42.059 -0.852 0.000 0.891 348 L HN 0.242 nan 8.230 nan 0.000 0.431 349 A N -0.771 121.556 122.820 -0.822 0.000 1.933 349 A HA -0.219 4.116 4.320 0.026 0.000 0.218 349 A C 2.263 179.756 177.584 -0.153 0.000 1.175 349 A CA 2.099 53.775 52.037 -0.602 0.000 0.628 349 A CB -0.563 18.032 19.000 -0.675 0.000 0.814 349 A HN 0.554 nan 8.150 nan 0.000 0.444 350 M N -0.833 118.635 119.600 -0.219 0.000 2.067 350 M HA -0.112 4.384 4.480 0.026 0.000 0.260 350 M C 2.147 178.452 176.300 0.009 0.000 1.069 350 M CA 2.261 57.523 55.300 -0.062 0.000 1.117 350 M CB -0.668 31.884 32.600 -0.079 0.000 1.334 350 M HN 0.690 nan 8.290 nan 0.000 0.407 351 F N -1.173 118.771 119.950 -0.009 0.000 2.293 351 F HA -0.028 4.515 4.527 0.027 0.000 0.300 351 F C 2.088 177.940 175.800 0.086 0.000 1.086 351 F CA 0.911 58.926 58.000 0.024 0.000 1.375 351 F CB -1.558 37.436 39.000 -0.010 0.000 1.045 351 F HN -0.051 nan 8.300 nan 0.000 0.516 352 T N -0.019 114.600 114.554 0.108 0.000 2.674 352 T HA -0.209 4.156 4.350 0.026 0.000 0.265 352 T C 1.509 176.254 174.700 0.075 0.000 1.039 352 T CA 2.319 64.492 62.100 0.121 0.000 1.150 352 T CB -0.586 68.334 68.868 0.088 0.000 0.864 352 T HN 0.471 nan 8.240 nan 0.000 0.427 353 H N -0.125 119.014 119.070 0.116 0.000 2.421 353 H HA 0.015 4.586 4.556 0.025 0.000 0.298 353 H C 2.242 177.609 175.328 0.064 0.000 1.087 353 H CA 1.072 57.165 56.048 0.076 0.000 1.330 353 H CB -0.269 29.522 29.762 0.049 0.000 1.388 353 H HN 0.098 nan 8.280 nan 0.000 0.526 354 V N 0.457 120.503 119.914 0.221 0.000 2.270 354 V HA -0.259 3.877 4.120 0.026 0.000 0.245 354 V C 2.554 178.724 176.094 0.127 0.000 1.043 354 V CA 1.711 64.112 62.300 0.167 0.000 1.014 354 V CB -0.915 31.039 31.823 0.218 0.000 0.645 354 V HN 0.591 nan 8.190 nan 0.000 0.447 355 A N -0.064 122.930 122.820 0.289 0.000 1.978 355 A HA -0.126 4.209 4.320 0.026 0.000 0.220 355 A C 2.329 179.957 177.584 0.073 0.000 1.170 355 A CA 1.921 54.147 52.037 0.315 0.000 0.636 355 A CB -0.718 18.536 19.000 0.423 0.000 0.810 355 A HN 0.611 nan 8.150 nan 0.000 0.448 356 A N -0.952 121.903 122.820 0.059 0.000 2.125 356 A HA 0.279 4.614 4.320 0.026 0.000 0.219 356 A C 1.972 179.534 177.584 -0.037 0.000 1.156 356 A CA 1.720 53.761 52.037 0.006 0.000 0.671 356 A CB -0.449 18.556 19.000 0.009 0.000 0.794 356 A HN 1.135 nan 8.150 nan 0.000 0.459 357 A N -1.421 121.352 122.820 -0.077 0.000 2.469 357 A HA 0.666 5.001 4.320 0.026 0.000 0.245 357 A C 1.035 178.472 177.584 -0.244 0.000 1.221 357 A CA 0.564 52.527 52.037 -0.124 0.000 0.946 357 A CB -0.317 18.639 19.000 -0.075 0.000 1.049 357 A HN 0.879 nan 8.150 nan 0.000 0.529 358 A N 2.211 124.804 122.820 -0.377 0.000 2.444 358 A HA 0.576 4.911 4.320 0.026 0.000 0.273 358 A C -2.500 174.870 177.584 -0.356 0.000 1.136 358 A CA -1.073 50.604 52.037 -0.600 0.000 0.799 358 A CB -0.213 18.196 19.000 -0.985 0.000 1.081 358 A HN 0.262 nan 8.150 nan 0.000 0.509 359 P HA 0.576 nan 4.420 nan 0.000 0.281 359 P C 0.763 177.765 177.300 -0.496 0.000 1.264 359 P CA 1.020 63.895 63.100 -0.374 0.000 0.824 359 P CB 1.175 32.642 31.700 -0.389 0.000 1.092 360 G N 0.170 108.649 108.800 -0.536 0.000 2.542 360 G HA2 -0.169 3.806 3.960 0.026 0.000 0.235 360 G HA3 -0.169 3.806 3.960 0.026 0.000 0.235 360 G C -0.785 174.036 174.900 -0.131 0.000 1.286 360 G CA -0.377 44.468 45.100 -0.424 0.000 0.904 360 G HN 0.803 nan 8.290 nan 0.000 0.577 361 K N 1.354 121.742 120.400 -0.021 0.000 2.264 361 K HA 0.536 4.871 4.320 0.026 0.000 0.277 361 K C 0.562 177.199 176.600 0.061 0.000 1.067 361 K CA -0.450 55.853 56.287 0.027 0.000 0.900 361 K CB 0.012 32.542 32.500 0.051 0.000 1.124 361 K HN 0.819 nan 8.250 nan 0.000 0.469 362 I N -0.188 120.429 120.570 0.080 0.000 2.863 362 I HA 0.430 4.615 4.170 0.026 0.000 0.311 362 I C 0.334 176.502 176.117 0.086 0.000 1.026 362 I CA -0.852 60.536 61.300 0.147 0.000 1.077 362 I CB 1.825 39.997 38.000 0.286 0.000 1.262 362 I HN 0.292 nan 8.210 nan 0.000 0.461 363 T N 1.984 116.565 114.554 0.045 0.000 2.847 363 T HA 0.583 4.949 4.350 0.026 0.000 0.279 363 T C 0.152 174.840 174.700 -0.019 0.000 0.984 363 T CA -0.215 61.885 62.100 0.000 0.000 0.988 363 T CB 0.880 69.720 68.868 -0.046 0.000 1.040 363 T HN 0.839 nan 8.240 nan 0.000 0.528 364 A N 2.971 125.779 122.820 -0.020 0.000 2.488 364 A HA 0.459 4.794 4.320 0.026 0.000 0.249 364 A C 0.514 178.036 177.584 -0.104 0.000 1.083 364 A CA -0.447 51.563 52.037 -0.044 0.000 0.768 364 A CB -0.636 18.322 19.000 -0.070 0.000 1.017 364 A HN 0.886 nan 8.150 nan 0.000 0.496 365 I N 0.051 120.557 120.570 -0.107 0.000 2.428 365 I HA 0.405 4.591 4.170 0.026 0.000 0.289 365 I C -0.742 175.244 176.117 -0.219 0.000 1.019 365 I CA -0.857 60.316 61.300 -0.211 0.000 1.351 365 I CB 0.757 38.619 38.000 -0.229 0.000 1.412 365 I HN 0.443 nan 8.210 nan 0.000 0.513 366 D N 3.867 124.099 120.400 -0.280 0.000 2.449 366 D HA 0.254 4.909 4.640 0.026 0.000 0.236 366 D C 0.017 176.205 176.300 -0.187 0.000 1.149 366 D CA 0.528 54.381 54.000 -0.244 0.000 0.878 366 D CB 0.946 41.625 40.800 -0.201 0.000 1.198 366 D HN 0.758 nan 8.370 nan 0.000 0.446 367 T N 0.219 114.825 114.554 0.085 0.000 3.012 367 T HA 0.248 4.613 4.350 0.026 0.000 0.330 367 T C -0.431 174.590 174.700 0.535 0.000 1.321 367 T CA -0.552 61.771 62.100 0.371 0.000 1.067 367 T CB 0.733 69.941 68.868 0.566 0.000 1.235 367 T HN 0.377 nan 8.240 nan 0.000 0.479 368 H N 2.319 121.732 119.070 0.572 0.000 2.622 368 H HA 0.295 4.866 4.556 0.025 0.000 0.269 368 H C 1.520 177.053 175.328 0.343 0.000 0.977 368 H CA 0.154 56.453 56.048 0.417 0.000 1.179 368 H CB 0.266 30.115 29.762 0.144 0.000 1.458 368 H HN 0.635 nan 8.280 nan 0.000 0.531 369 W N 2.102 123.491 121.300 0.147 0.000 2.275 369 W HA -0.340 4.335 4.660 0.025 0.000 0.321 369 W C 1.588 178.141 176.519 0.056 0.000 1.269 369 W CA 2.125 59.459 57.345 -0.018 0.000 1.274 369 W CB -0.233 29.312 29.460 0.142 0.000 1.141 369 W HN 0.365 nan 8.180 nan 0.000 0.493 370 I N -1.783 118.762 120.570 -0.041 0.000 2.315 370 I HA -0.295 3.891 4.170 0.026 0.000 0.251 370 I C 1.899 178.077 176.117 0.101 0.000 1.125 370 I CA 2.106 63.262 61.300 -0.240 0.000 1.392 370 I CB -1.431 36.243 38.000 -0.544 0.000 1.065 370 I HN -0.052 nan 8.210 nan 0.000 0.424 371 W N 1.074 122.439 121.300 0.107 0.000 2.402 371 W HA -0.050 4.625 4.660 0.025 0.000 0.286 371 W C 2.334 178.755 176.519 -0.163 0.000 1.221 371 W CA 0.578 57.929 57.345 0.010 0.000 1.257 371 W CB -0.574 28.839 29.460 -0.078 0.000 1.120 371 W HN 0.170 nan 8.180 nan 0.000 0.551 372 Q N -0.133 119.575 119.800 -0.153 0.000 2.378 372 Q HA 0.054 4.409 4.340 0.026 0.000 0.216 372 Q C 0.895 176.552 176.000 -0.570 0.000 0.892 372 Q CA 0.349 55.972 55.803 -0.301 0.000 0.931 372 Q CB -0.184 28.369 28.738 -0.309 0.000 1.086 372 Q HN 0.059 nan 8.270 nan 0.000 0.528 373 E N -0.185 119.495 120.200 -0.867 0.000 2.437 373 E HA 0.149 4.514 4.350 0.026 0.000 0.263 373 E C 0.769 177.222 176.600 -0.246 0.000 1.030 373 E CA 1.225 57.142 56.400 -0.805 0.000 0.934 373 E CB 0.409 29.662 29.700 -0.746 0.000 0.943 373 E HN 0.333 nan 8.360 nan 0.000 0.444 374 G N 4.466 113.201 108.800 -0.107 0.000 3.400 374 G HA2 -0.340 3.635 3.960 0.026 0.000 0.209 374 G HA3 -0.340 3.635 3.960 0.026 0.000 0.209 374 G C 0.610 175.446 174.900 -0.107 0.000 1.411 374 G CA 0.418 45.455 45.100 -0.105 0.000 0.917 374 G HN 0.623 nan 8.290 nan 0.000 0.570 375 N N 1.594 120.187 118.700 -0.178 0.000 2.230 375 N HA 0.269 5.024 4.740 0.026 0.000 0.202 375 N C 0.431 175.974 175.510 0.055 0.000 1.119 375 N CA 0.517 53.525 53.050 -0.070 0.000 0.851 375 N CB 0.378 38.788 38.487 -0.127 0.000 0.990 375 N HN 0.700 nan 8.380 nan 0.000 0.497 376 Q N 0.503 120.367 119.800 0.107 0.000 2.331 376 Q HA 0.497 4.853 4.340 0.026 0.000 0.272 376 Q C -0.937 175.314 176.000 0.419 0.000 1.062 376 Q CA -0.818 55.152 55.803 0.279 0.000 0.806 376 Q CB 3.145 32.081 28.738 0.329 0.000 1.312 376 Q HN 0.402 nan 8.270 nan 0.000 0.431 377 R N 1.370 122.141 120.500 0.451 0.000 2.728 377 R HA 0.303 4.658 4.340 0.026 0.000 0.259 377 R C -1.322 175.115 176.300 0.229 0.000 1.057 377 R CA -0.633 55.740 56.100 0.456 0.000 0.908 377 R CB 0.285 30.805 30.300 0.367 0.000 1.259 377 R HN 0.676 nan 8.270 nan 0.000 0.472 378 L N 0.412 121.714 121.223 0.132 0.000 2.731 378 L HA 0.232 4.587 4.340 0.026 0.000 0.240 378 L C 0.529 177.394 176.870 -0.009 0.000 1.120 378 L CA 0.271 55.084 54.840 -0.046 0.000 0.913 378 L CB 1.019 42.944 42.059 -0.223 0.000 1.213 378 L HN 0.876 nan 8.230 nan 0.000 0.515 379 T N -4.295 110.283 114.554 0.040 0.000 2.942 379 T HA 0.362 4.728 4.350 0.026 0.000 0.289 379 T C 0.691 175.431 174.700 0.067 0.000 1.044 379 T CA -0.749 61.367 62.100 0.027 0.000 1.023 379 T CB 2.476 71.339 68.868 -0.009 0.000 1.123 379 T HN -0.122 nan 8.240 nan 0.000 0.512 380 K N 0.441 120.876 120.400 0.059 0.000 2.032 380 K HA -0.051 4.284 4.320 0.026 0.000 0.209 380 K C 0.400 177.062 176.600 0.103 0.000 1.048 380 K CA 1.500 57.831 56.287 0.074 0.000 0.927 380 K CB -0.014 32.522 32.500 0.060 0.000 0.712 380 K HN 0.686 nan 8.250 nan 0.000 0.441 381 E N 0.691 120.962 120.200 0.118 0.000 2.675 381 E HA 0.195 4.560 4.350 0.026 0.000 0.236 381 E C -2.612 174.112 176.600 0.206 0.000 1.059 381 E CA -1.888 54.605 56.400 0.155 0.000 0.775 381 E CB 1.436 31.219 29.700 0.139 0.000 1.356 381 E HN 0.028 nan 8.360 nan 0.000 0.403 382 P HA -0.075 nan 4.420 nan 0.000 0.266 382 P C -0.379 177.138 177.300 0.361 0.000 1.193 382 P CA 0.382 63.614 63.100 0.220 0.000 0.770 382 P CB 0.464 32.374 31.700 0.350 0.000 0.836 383 F N 0.855 120.803 119.950 -0.005 0.000 2.518 383 F HA 0.060 4.601 4.527 0.025 0.000 0.359 383 F C 1.498 177.352 175.800 0.089 0.000 1.118 383 F CA -0.206 57.791 58.000 -0.005 0.000 1.287 383 F CB 0.563 39.502 39.000 -0.102 0.000 1.132 383 F HN 0.223 nan 8.300 nan 0.000 0.587 384 E N 3.515 123.871 120.200 0.260 0.000 2.195 384 E HA 0.408 4.773 4.350 0.026 0.000 0.271 384 E C -0.854 175.863 176.600 0.194 0.000 0.923 384 E CA -0.801 55.755 56.400 0.261 0.000 0.790 384 E CB 2.524 32.341 29.700 0.194 0.000 1.155 384 E HN 0.444 nan 8.360 nan 0.000 0.402 385 I N 2.782 123.499 120.570 0.246 0.000 2.291 385 I HA 0.199 4.384 4.170 0.026 0.000 0.290 385 I C -0.135 176.018 176.117 0.061 0.000 1.050 385 I CA -0.268 61.118 61.300 0.144 0.000 1.245 385 I CB 0.279 38.355 38.000 0.126 0.000 1.405 385 I HN 0.203 nan 8.210 nan 0.000 0.478 386 K N 4.678 125.071 120.400 -0.012 0.000 2.394 386 K HA 0.433 4.768 4.320 0.026 0.000 0.260 386 K C 0.567 177.104 176.600 -0.107 0.000 0.967 386 K CA -0.525 55.721 56.287 -0.068 0.000 0.855 386 K CB 1.879 34.354 32.500 -0.041 0.000 1.101 386 K HN 0.837 nan 8.250 nan 0.000 0.433 387 G N 2.097 110.793 108.800 -0.173 0.000 2.305 387 G HA2 -0.266 3.709 3.960 0.026 0.000 0.287 387 G HA3 -0.266 3.709 3.960 0.026 0.000 0.287 387 G C 0.731 175.550 174.900 -0.135 0.000 1.036 387 G CA 0.608 45.611 45.100 -0.162 0.000 0.887 387 G HN 1.094 nan 8.290 nan 0.000 0.505 388 G N -2.312 106.354 108.800 -0.224 0.000 2.155 388 G HA2 -0.172 3.804 3.960 0.026 0.000 0.257 388 G HA3 -0.172 3.804 3.960 0.026 0.000 0.257 388 G C 0.255 175.157 174.900 0.003 0.000 0.983 388 G CA 0.832 45.869 45.100 -0.106 0.000 0.676 388 G HN 1.468 nan 8.290 nan 0.000 0.528 389 L N -0.537 120.673 121.223 -0.021 0.000 2.370 389 L HA 0.795 5.150 4.340 0.026 0.000 0.266 389 L C -0.116 176.767 176.870 0.022 0.000 1.002 389 L CA -1.429 53.418 54.840 0.012 0.000 0.818 389 L CB 2.508 44.562 42.059 -0.008 0.000 1.325 389 L HN -0.082 nan 8.230 nan 0.000 0.418 390 V N 1.617 121.551 119.914 0.033 0.000 2.444 390 V HA 0.342 4.477 4.120 0.026 0.000 0.294 390 V C -0.474 175.583 176.094 -0.061 0.000 1.022 390 V CA -0.868 61.440 62.300 0.013 0.000 0.850 390 V CB 1.646 33.524 31.823 0.092 0.000 0.992 390 V HN 0.612 nan 8.190 nan 0.000 0.426 391 Q N 2.847 122.569 119.800 -0.131 0.000 2.314 391 Q HA 0.375 4.730 4.340 0.026 0.000 0.258 391 Q C -0.306 175.516 176.000 -0.297 0.000 0.954 391 Q CA -0.256 55.442 55.803 -0.175 0.000 0.890 391 Q CB 1.750 30.385 28.738 -0.171 0.000 1.210 391 Q HN 0.542 nan 8.270 nan 0.000 0.410 392 V N 5.651 125.424 119.914 -0.235 0.000 2.432 392 V HA 0.195 4.330 4.120 0.026 0.000 0.271 392 V C -1.881 174.057 176.094 -0.259 0.000 1.046 392 V CA -1.372 60.753 62.300 -0.291 0.000 0.945 392 V CB 0.739 32.450 31.823 -0.188 0.000 0.992 392 V HN 0.645 nan 8.190 nan 0.000 0.471 393 P HA 0.233 nan 4.420 nan 0.000 0.272 393 P C 0.366 177.644 177.300 -0.036 0.000 1.230 393 P CA -0.282 62.717 63.100 -0.167 0.000 0.788 393 P CB 0.994 32.618 31.700 -0.127 0.000 0.949 394 E N 0.168 120.353 120.200 -0.026 0.000 2.431 394 E HA 0.002 4.367 4.350 0.026 0.000 0.200 394 E C 0.429 177.036 176.600 0.012 0.000 0.995 394 E CA 0.347 56.745 56.400 -0.004 0.000 0.915 394 E CB 0.039 29.727 29.700 -0.020 0.000 0.930 394 E HN 0.566 nan 8.360 nan 0.000 0.496 395 K N 2.228 122.638 120.400 0.016 0.000 2.319 395 K HA 0.211 4.547 4.320 0.026 0.000 0.265 395 K C -2.527 174.085 176.600 0.020 0.000 1.000 395 K CA -1.614 54.681 56.287 0.014 0.000 0.943 395 K CB -0.160 32.349 32.500 0.015 0.000 0.950 395 K HN -0.303 nan 8.250 nan 0.000 0.485 396 P HA 0.009 nan 4.420 nan 0.000 0.267 396 P C 0.577 177.833 177.300 -0.072 0.000 1.200 396 P CA 0.881 63.948 63.100 -0.054 0.000 0.772 396 P CB 0.543 32.194 31.700 -0.081 0.000 0.855 397 G N 1.283 110.013 108.800 -0.116 0.000 2.562 397 G HA2 -0.289 3.687 3.960 0.026 0.000 0.250 397 G HA3 -0.289 3.687 3.960 0.026 0.000 0.250 397 G C 0.640 175.418 174.900 -0.202 0.000 1.269 397 G CA 0.026 45.036 45.100 -0.151 0.000 0.919 397 G HN 0.467 nan 8.290 nan 0.000 0.574 398 L N 1.883 123.019 121.223 -0.145 0.000 2.465 398 L HA 0.319 4.675 4.340 0.026 0.000 0.224 398 L C 2.389 179.416 176.870 0.262 0.000 1.145 398 L CA 1.176 55.979 54.840 -0.061 0.000 0.834 398 L CB -0.543 41.497 42.059 -0.032 0.000 0.944 398 L HN 2.144 nan 8.230 nan 0.000 0.451 399 G N 0.904 109.795 108.800 0.151 0.000 2.221 399 G HA2 -0.228 3.747 3.960 0.026 0.000 0.265 399 G HA3 -0.228 3.747 3.960 0.026 0.000 0.265 399 G C 0.110 175.156 174.900 0.244 0.000 1.041 399 G CA 0.363 45.589 45.100 0.210 0.000 0.807 399 G HN 0.320 nan 8.290 nan 0.000 0.502 400 V N -4.306 115.681 119.914 0.123 0.000 3.113 400 V HA 0.961 5.097 4.120 0.026 0.000 0.316 400 V C -0.222 175.893 176.094 0.036 0.000 1.125 400 V CA -1.331 61.011 62.300 0.069 0.000 1.026 400 V CB 2.322 34.118 31.823 -0.044 0.000 1.080 400 V HN 0.227 nan 8.190 nan 0.000 0.444 401 E N 1.613 121.830 120.200 0.029 0.000 2.373 401 E HA 0.409 4.774 4.350 0.026 0.000 0.251 401 E C -1.225 175.380 176.600 0.009 0.000 0.923 401 E CA -0.710 55.703 56.400 0.021 0.000 0.798 401 E CB 2.001 31.722 29.700 0.034 0.000 1.303 401 E HN 0.764 nan 8.360 nan 0.000 0.412 402 I N 2.480 123.046 120.570 -0.007 0.000 2.752 402 I HA -0.058 4.127 4.170 0.026 0.000 0.287 402 I C -0.037 176.074 176.117 -0.010 0.000 1.188 402 I CA 0.381 61.669 61.300 -0.019 0.000 1.427 402 I CB 0.500 38.481 38.000 -0.032 0.000 1.365 402 I HN 0.410 nan 8.210 nan 0.000 0.585 403 D N 7.781 128.173 120.400 -0.013 0.000 2.485 403 D HA 0.090 4.745 4.640 0.026 0.000 0.229 403 D C 0.945 177.232 176.300 -0.021 0.000 1.101 403 D CA -0.390 53.608 54.000 -0.004 0.000 0.906 403 D CB 0.836 41.645 40.800 0.015 0.000 1.019 403 D HN 0.431 nan 8.370 nan 0.000 0.516 404 M N 2.042 121.630 119.600 -0.020 0.000 2.106 404 M HA -0.171 4.324 4.480 0.026 0.000 0.259 404 M C 1.574 177.860 176.300 -0.023 0.000 1.068 404 M CA 1.415 56.697 55.300 -0.030 0.000 1.100 404 M CB -0.898 31.687 32.600 -0.025 0.000 1.351 404 M HN 0.420 nan 8.290 nan 0.000 0.404 405 D N -0.360 120.035 120.400 -0.008 0.000 2.104 405 D HA -0.190 4.466 4.640 0.026 0.000 0.194 405 D C 1.999 178.299 176.300 0.001 0.000 0.994 405 D CA 1.285 55.286 54.000 0.002 0.000 0.830 405 D CB 0.144 40.951 40.800 0.011 0.000 0.959 405 D HN 0.245 nan 8.370 nan 0.000 0.452 406 Q N -0.061 119.738 119.800 -0.002 0.000 2.119 406 Q HA -0.072 4.283 4.340 0.026 0.000 0.201 406 Q C 2.509 178.480 176.000 -0.049 0.000 0.972 406 Q CA 0.631 56.432 55.803 -0.004 0.000 0.847 406 Q CB -0.390 28.352 28.738 0.007 0.000 0.903 406 Q HN 0.316 nan 8.270 nan 0.000 0.433 407 V N 0.991 120.861 119.914 -0.073 0.000 2.295 407 V HA -0.275 3.860 4.120 0.026 0.000 0.246 407 V C 2.312 178.367 176.094 -0.066 0.000 1.049 407 V CA 1.505 63.733 62.300 -0.118 0.000 1.024 407 V CB -0.473 31.280 31.823 -0.117 0.000 0.648 407 V HN 0.317 nan 8.190 nan 0.000 0.447 408 M N -0.528 119.057 119.600 -0.026 0.000 2.159 408 M HA -0.140 4.355 4.480 0.026 0.000 0.263 408 M C 2.069 178.398 176.300 0.049 0.000 1.063 408 M CA 1.615 56.933 55.300 0.030 0.000 1.110 408 M CB -1.289 31.325 32.600 0.023 0.000 1.374 408 M HN 0.209 nan 8.290 nan 0.000 0.411 409 K N 0.450 120.862 120.400 0.020 0.000 2.148 409 K HA 0.066 4.402 4.320 0.026 0.000 0.204 409 K C 2.086 178.695 176.600 0.015 0.000 1.050 409 K CA 1.399 57.701 56.287 0.025 0.000 0.942 409 K CB -0.863 31.660 32.500 0.038 0.000 0.724 409 K HN 0.334 nan 8.250 nan 0.000 0.446 410 A N 0.197 123.008 122.820 -0.015 0.000 1.930 410 A HA -0.189 4.147 4.320 0.026 0.000 0.217 410 A C 2.064 179.647 177.584 -0.002 0.000 1.175 410 A CA 1.721 53.731 52.037 -0.045 0.000 0.627 410 A CB -0.704 18.185 19.000 -0.186 0.000 0.815 410 A HN 0.425 nan 8.150 nan 0.000 0.443 411 H N 0.443 119.456 119.070 -0.095 0.000 2.253 411 H HA -0.148 4.423 4.556 0.025 0.000 0.296 411 H C 1.874 177.209 175.328 0.011 0.000 1.067 411 H CA 2.282 58.287 56.048 -0.071 0.000 1.245 411 H CB -0.481 29.229 29.762 -0.087 0.000 1.364 411 H HN 0.590 nan 8.280 nan 0.000 0.494 412 E N -0.316 119.799 120.200 -0.142 0.000 2.108 412 E HA -0.254 4.111 4.350 0.026 0.000 0.203 412 E C 2.312 178.833 176.600 -0.132 0.000 1.022 412 E CA 1.446 57.742 56.400 -0.174 0.000 0.823 412 E CB -0.372 29.289 29.700 -0.065 0.000 0.744 412 E HN 0.353 nan 8.360 nan 0.000 0.456 413 L N 0.322 121.500 121.223 -0.075 0.000 2.042 413 L HA -0.232 4.124 4.340 0.026 0.000 0.210 413 L C 2.259 179.055 176.870 -0.123 0.000 1.076 413 L CA 1.821 56.606 54.840 -0.092 0.000 0.749 413 L CB -0.638 41.335 42.059 -0.144 0.000 0.893 413 L HN 0.186 nan 8.230 nan 0.000 0.432 414 Y N -0.320 119.831 120.300 -0.248 0.000 2.114 414 Y HA -0.290 4.275 4.550 0.025 0.000 0.284 414 Y C 2.542 178.316 175.900 -0.210 0.000 1.143 414 Y CA 2.061 60.021 58.100 -0.233 0.000 1.135 414 Y CB -0.176 38.186 38.460 -0.164 0.000 0.980 414 Y HN 0.309 nan 8.280 nan 0.000 0.499 415 Q N 0.983 120.728 119.800 -0.092 0.000 1.921 415 Q HA -0.295 4.060 4.340 0.026 0.000 0.208 415 Q C 2.272 178.132 176.000 -0.235 0.000 0.994 415 Q CA 2.046 57.740 55.803 -0.182 0.000 0.857 415 Q CB -0.973 27.617 28.738 -0.246 0.000 0.925 415 Q HN 0.516 nan 8.270 nan 0.000 0.421 416 K N 0.173 120.432 120.400 -0.234 0.000 2.137 416 K HA -0.264 4.072 4.320 0.026 0.000 0.216 416 K C 1.478 177.789 176.600 -0.480 0.000 1.052 416 K CA 2.244 58.330 56.287 -0.335 0.000 0.939 416 K CB -0.234 32.054 32.500 -0.354 0.000 0.724 416 K HN 0.335 nan 8.250 nan 0.000 0.465 417 H N -1.497 117.364 119.070 -0.349 0.000 2.539 417 H HA 0.246 4.818 4.556 0.026 0.000 0.269 417 H C 0.525 175.663 175.328 -0.317 0.000 0.980 417 H CA 0.539 56.384 56.048 -0.339 0.000 1.152 417 H CB 0.787 30.254 29.762 -0.492 0.000 1.407 417 H HN 0.524 nan 8.280 nan 0.000 0.564 418 G N 1.349 109.982 108.800 -0.278 0.000 2.370 418 G HA2 -0.277 3.699 3.960 0.026 0.000 0.293 418 G HA3 -0.277 3.699 3.960 0.026 0.000 0.293 418 G C -0.308 174.355 174.900 -0.395 0.000 0.992 418 G CA 0.104 45.022 45.100 -0.304 0.000 1.247 418 G HN 0.278 nan 8.290 nan 0.000 0.505 419 L N -0.219 120.556 121.223 -0.747 0.000 2.400 419 L HA 0.928 5.283 4.340 0.026 0.000 0.264 419 L C 1.323 177.735 176.870 -0.763 0.000 1.061 419 L CA -0.018 54.388 54.840 -0.723 0.000 0.799 419 L CB 1.419 43.107 42.059 -0.618 0.000 1.240 419 L HN 0.465 nan 8.230 nan 0.000 0.461 420 G N -0.795 107.853 108.800 -0.253 0.000 3.453 420 G HA2 0.597 4.573 3.960 0.026 0.000 0.165 420 G HA3 0.597 4.573 3.960 0.026 0.000 0.165 420 G C -1.425 173.514 174.900 0.065 0.000 1.220 420 G CA 0.199 45.313 45.100 0.025 0.000 1.305 420 G HN 0.788 nan 8.290 nan 0.000 0.695 421 A N 0.004 122.846 122.820 0.036 0.000 2.293 421 A HA 0.733 5.069 4.320 0.026 0.000 0.302 421 A C 0.554 178.128 177.584 -0.016 0.000 1.119 421 A CA -0.314 51.737 52.037 0.024 0.000 0.823 421 A CB 0.612 19.647 19.000 0.058 0.000 1.097 421 A HN 0.710 nan 8.150 nan 0.000 0.491 422 R N 0.463 120.913 120.500 -0.082 0.000 2.583 422 R HA 0.110 4.465 4.340 0.026 0.000 0.274 422 R C -1.228 175.026 176.300 -0.076 0.000 0.998 422 R CA 0.835 56.815 56.100 -0.201 0.000 1.081 422 R CB 0.168 30.108 30.300 -0.600 0.000 0.940 422 R HN 0.704 nan 8.270 nan 0.000 0.413 423 D N 2.724 123.085 120.400 -0.065 0.000 2.323 423 D HA 0.140 4.795 4.640 0.026 0.000 0.242 423 D C -0.844 175.478 176.300 0.037 0.000 1.347 423 D CA -0.542 53.478 54.000 0.035 0.000 0.988 423 D CB 1.068 41.903 40.800 0.057 0.000 1.314 423 D HN 0.476 nan 8.370 nan 0.000 0.564 424 D N 1.963 122.405 120.400 0.070 0.000 2.363 424 D HA 0.086 4.742 4.640 0.026 0.000 0.220 424 D C 1.881 178.257 176.300 0.128 0.000 0.994 424 D CA 0.590 54.634 54.000 0.073 0.000 0.890 424 D CB 0.327 41.184 40.800 0.095 0.000 0.906 424 D HN 0.490 nan 8.370 nan 0.000 0.530 425 A N 0.820 123.804 122.820 0.272 0.000 1.969 425 A HA -0.133 4.202 4.320 0.026 0.000 0.218 425 A C 2.037 179.756 177.584 0.226 0.000 1.169 425 A CA 0.768 53.078 52.037 0.457 0.000 0.635 425 A CB -0.385 18.891 19.000 0.459 0.000 0.810 425 A HN 0.122 nan 8.150 nan 0.000 0.445 426 M N 0.349 120.021 119.600 0.120 0.000 2.255 426 M HA -0.194 4.301 4.480 0.026 0.000 0.260 426 M C 2.145 178.453 176.300 0.012 0.000 1.069 426 M CA 2.449 57.775 55.300 0.042 0.000 1.089 426 M CB -1.641 30.996 32.600 0.062 0.000 1.269 426 M HN 0.381 nan 8.290 nan 0.000 0.434 427 G N 0.441 109.301 108.800 0.101 0.000 2.475 427 G HA2 -0.252 3.724 3.960 0.026 0.000 0.220 427 G HA3 -0.252 3.724 3.960 0.026 0.000 0.220 427 G C 1.421 176.366 174.900 0.075 0.000 1.125 427 G CA 1.109 46.327 45.100 0.197 0.000 0.755 427 G HN 0.476 nan 8.290 nan 0.000 0.565 428 M N -0.085 119.457 119.600 -0.096 0.000 2.296 428 M HA -0.019 4.477 4.480 0.026 0.000 0.265 428 M C 2.585 178.836 176.300 -0.083 0.000 1.064 428 M CA 0.839 55.989 55.300 -0.250 0.000 1.109 428 M CB -0.854 31.315 32.600 -0.718 0.000 1.396 428 M HN 0.156 nan 8.290 nan 0.000 0.430 429 Q N 0.057 119.816 119.800 -0.068 0.000 2.077 429 Q HA -0.166 4.189 4.340 0.026 0.000 0.206 429 Q C 1.919 177.844 176.000 -0.124 0.000 0.989 429 Q CA 1.968 57.697 55.803 -0.123 0.000 0.853 429 Q CB -1.056 27.485 28.738 -0.329 0.000 0.907 429 Q HN 0.621 nan 8.270 nan 0.000 0.418 430 Y N -0.643 119.679 120.300 0.036 0.000 2.333 430 Y HA -0.180 4.386 4.550 0.025 0.000 0.290 430 Y C 1.954 177.857 175.900 0.006 0.000 1.144 430 Y CA 0.313 58.428 58.100 0.025 0.000 1.228 430 Y CB -0.038 38.440 38.460 0.029 0.000 0.985 430 Y HN 0.054 nan 8.280 nan 0.000 0.542 431 L N -0.892 120.392 121.223 0.102 0.000 2.168 431 L HA 0.113 4.468 4.340 0.026 0.000 0.203 431 L C 0.199 177.088 176.870 0.032 0.000 1.078 431 L CA 1.020 55.880 54.840 0.035 0.000 0.780 431 L CB 0.101 42.140 42.059 -0.033 0.000 0.939 431 L HN 0.015 nan 8.230 nan 0.000 0.451 432 I N 0.584 121.179 120.570 0.042 0.000 2.476 432 I HA 0.271 4.456 4.170 0.026 0.000 0.281 432 I C -2.396 173.796 176.117 0.124 0.000 1.040 432 I CA -1.954 59.406 61.300 0.100 0.000 1.094 432 I CB 1.720 39.821 38.000 0.168 0.000 1.219 432 I HN -0.145 nan 8.210 nan 0.000 0.450 433 P HA 0.044 nan 4.420 nan 0.000 0.257 433 P C 0.834 178.183 177.300 0.081 0.000 1.189 433 P CA 0.690 63.829 63.100 0.065 0.000 0.780 433 P CB 0.240 31.969 31.700 0.049 0.000 0.772 434 G N 2.184 111.033 108.800 0.082 0.000 2.212 434 G HA2 -0.241 3.734 3.960 0.026 0.000 0.255 434 G HA3 -0.241 3.734 3.960 0.026 0.000 0.255 434 G C -0.296 174.672 174.900 0.113 0.000 1.062 434 G CA -0.658 44.487 45.100 0.075 0.000 0.815 434 G HN 0.518 nan 8.290 nan 0.000 0.497 435 W N 1.800 123.098 121.300 -0.003 0.000 2.223 435 W HA 0.498 5.173 4.660 0.025 0.000 0.334 435 W C 0.915 177.457 176.519 0.038 0.000 1.334 435 W CA 1.076 58.433 57.345 0.019 0.000 1.246 435 W CB 0.738 30.215 29.460 0.028 0.000 1.184 435 W HN 0.696 nan 8.180 nan 0.000 0.563 436 T N 4.194 118.181 114.554 -0.945 0.000 2.916 436 T HA 0.328 4.693 4.350 0.026 0.000 0.298 436 T C -0.860 173.041 174.700 -1.333 0.000 1.031 436 T CA -0.976 60.601 62.100 -0.872 0.000 0.993 436 T CB 0.871 69.511 68.868 -0.379 0.000 1.045 436 T HN 0.384 nan 8.240 nan 0.000 0.454 437 F N 2.918 122.191 119.950 -1.129 0.000 2.612 437 F HA 0.343 4.885 4.527 0.024 0.000 0.389 437 F C 0.190 175.773 175.800 -0.363 0.000 1.055 437 F CA 0.203 57.791 58.000 -0.688 0.000 1.232 437 F CB 0.360 39.234 39.000 -0.210 0.000 1.044 437 F HN 0.708 nan 8.300 nan 0.000 0.560 438 D N 6.104 125.871 120.400 -1.055 0.000 2.389 438 D HA 0.069 4.725 4.640 0.026 0.000 0.256 438 D C 0.723 176.441 176.300 -0.971 0.000 1.239 438 D CA -0.456 53.045 54.000 -0.831 0.000 0.925 438 D CB 0.209 40.772 40.800 -0.396 0.000 1.145 438 D HN 0.659 nan 8.370 nan 0.000 0.542 439 N N 2.910 120.888 118.700 -1.204 0.000 2.503 439 N HA -0.203 4.552 4.740 0.026 0.000 0.189 439 N C 0.409 175.785 175.510 -0.223 0.000 1.048 439 N CA 0.972 53.664 53.050 -0.598 0.000 0.905 439 N CB 0.116 38.538 38.487 -0.108 0.000 0.951 439 N HN 0.167 nan 8.380 nan 0.000 0.446 440 K N -0.109 120.168 120.400 -0.206 0.000 2.514 440 K HA 0.257 4.592 4.320 0.026 0.000 0.207 440 K C -0.449 176.133 176.600 -0.031 0.000 1.035 440 K CA -0.152 56.090 56.287 -0.075 0.000 1.113 440 K CB 0.681 33.155 32.500 -0.043 0.000 0.846 440 K HN 0.238 nan 8.250 nan 0.000 0.491 441 R N 1.242 121.712 120.500 -0.050 0.000 2.518 441 R HA 0.218 4.573 4.340 0.026 0.000 0.287 441 R C -2.868 173.479 176.300 0.079 0.000 1.135 441 R CA -1.620 54.493 56.100 0.021 0.000 0.967 441 R CB 1.801 32.090 30.300 -0.018 0.000 1.212 441 R HN -0.156 nan 8.270 nan 0.000 0.422 442 P HA -0.099 nan 4.420 nan 0.000 0.260 442 P C 1.248 178.659 177.300 0.185 0.000 1.172 442 P CA -0.084 63.111 63.100 0.157 0.000 0.760 442 P CB 0.249 32.046 31.700 0.161 0.000 0.773 443 C N 3.432 122.878 119.300 0.244 0.000 2.347 443 C HA -0.256 4.219 4.460 0.026 0.000 0.270 443 C C 2.231 177.365 174.990 0.239 0.000 1.145 443 C CA 1.276 60.490 59.018 0.327 0.000 1.802 443 C CB -2.031 25.793 27.740 0.140 0.000 2.084 443 C HN 0.424 nan 8.230 nan 0.000 0.446 444 M N 0.722 120.376 119.600 0.089 0.000 2.557 444 M HA 0.213 4.708 4.480 0.026 0.000 0.259 444 M C 1.002 177.352 176.300 0.084 0.000 1.086 444 M CA 0.528 55.856 55.300 0.047 0.000 1.096 444 M CB -1.229 31.354 32.600 -0.028 0.000 1.424 444 M HN 0.431 nan 8.290 nan 0.000 0.488 445 V N 3.378 123.356 119.914 0.107 0.000 2.353 445 V HA 0.327 4.463 4.120 0.026 0.000 0.264 445 V C -0.227 175.928 176.094 0.101 0.000 1.049 445 V CA -0.112 62.239 62.300 0.085 0.000 0.896 445 V CB 0.303 32.163 31.823 0.062 0.000 1.025 445 V HN 0.278 nan 8.190 nan 0.000 0.475 446 R N 0.000 120.552 120.500 0.086 0.000 2.786 446 R HA 0.000 4.355 4.340 0.026 0.000 0.208 446 R CA 0.000 56.146 56.100 0.077 0.000 0.921 446 R CB 0.000 30.381 30.300 0.134 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535